【Name】
Propanedioic acid,2-(phenylamino)-, 1,3-diethyl ester
【Iupac name】
diethyl 2-anilinopropanedioate
【CAS Registry number】
6414-58-0
【Synonyms】
Malonicacid, anilino-, diethyl ester (6CI,7CI,8CI)
Propanedioic acid, (phenylamino)-,diethyl ester (9CI)
(Phenylamino)malonic acid diethyl ester
Diethyl2-(phenylamino)malonate
Diethyl anilinomalonate
NSC 174010
【Molecular Formula】
C13H17 N O4 (Products with the same molecular formula)
【Molecular Weight】
251.27838
【Inchi】
InChI=1/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h5-9,11,14H,3-4H2,1-2H3
【Canonical SMILES】
CCOC(=O)C(C(=O)OCC)NC1=CC=CC=C1
【MOL File】
6414-58-0.mol
【Density】
1.167g/cm3
【Boiling Point】
340.6°C at 760 mmHg
【Refractive Index】
1.536
【Flash Point】
159.8°C
【Computed Properties】
Molecular Weight:251.27838 [g/mol]
Molecular Formula:C13H17NO4
XLogP3-AA:2.7
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:8
Exact Mass:251.115758
MonoIsotopic Mass:251.115758
Topological Polar Surface Area:64.6
Heavy Atom Count:18
Formal Charge:0
Complexity:256
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:43