(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate

C15H10Cl2N2O2 — CID 102669571

IUPAC(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(N)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O2/c16-13-5-9(7-18)1-2-10(13)8-21-15(20)12-4-3-11(19)6-14(12)17/h1-6H,8,19H2
InChIKeyKGRUMRAXHQRYNC-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.80
Rot. Bonds3

About (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate

(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate (PubChem CID 102669571) has the molecular formula C15H10Cl2N2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate
PubChem CID102669571
Molecular FormulaC15H10Cl2N2O2
Molecular Weight321.16 g/mol
Exact Mass320.01
IUPAC Name(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(N)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O2/c16-13-5-9(7-18)1-2-10(13)8-21-15(20)12-4-3-11(19)6-14(12)17/h1-6H,8,19H2
InChIKeyKGRUMRAXHQRYNC-UHFFFAOYSA-N
XLogP3.80
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
CID 102669579
(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate
CID 102669615
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
(4-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 60730430
(2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate
CID 102669563
(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994
(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
CID 114485160
(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
4-[(4-amino-2-chlorophenyl)methoxy]-3-fluorobenzonitrile
CID 107670241
[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
CID 115970023
(2-chloro-4-cyanophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 102669585
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate?
The IUPAC name of (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate (CID 102669571) is (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate?
The canonical SMILES for (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate is N#Cc1ccc(COC(=O)c2ccc(N)cc2Cl)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate?
The InChIKey is KGRUMRAXHQRYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2/c16-13-5-9(7-18)1-2-10(13)8-21-15(20)12-4-3-11(19)6-14(12)17/h1-6H,8,19H2.
What are the key properties of (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate?
(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate has a molecular weight of 321.16 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 102669571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).