(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate

C15H11ClN2O2 — CID 63663640

IUPAC(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate
SMILESN#Cc1ccc(COC(=O)c2c(N)cccc2Cl)cc1
InChIInChI=1S/C15H11ClN2O2/c16-12-2-1-3-13(18)14(12)15(19)20-9-11-6-4-10(8-17)5-7-11/h1-7H,9,18H2
InChIKeyTZCGZKGMWYKKFE-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.15
Rot. Bonds3

About (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate

(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate (PubChem CID 63663640) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate
PubChem CID63663640
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate
SMILESN#Cc1ccc(COC(=O)c2c(N)cccc2Cl)cc1
InChIInChI=1S/C15H11ClN2O2/c16-12-2-1-3-13(18)14(12)15(19)20-9-11-6-4-10(8-17)5-7-11/h1-7H,9,18H2
InChIKeyTZCGZKGMWYKKFE-UHFFFAOYSA-N
XLogP3.15
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287
(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 103760870
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
cyclopentylmethyl 2-amino-6-chlorobenzoate
CID 63660959
(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
CID 8648674
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
(3,4-dichlorophenyl)methyl 2,6-dichlorobenzoate
CID 2445979
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6055047
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate?
The IUPAC name of (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate (CID 63663640) is (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate is N#Cc1ccc(COC(=O)c2c(N)cccc2Cl)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate?
The InChIKey is TZCGZKGMWYKKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-12-2-1-3-13(18)14(12)15(19)20-9-11-6-4-10(8-17)5-7-11/h1-7H,9,18H2.
What are the key properties of (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate?
(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate has a molecular weight of 286.72 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-amino-6-chlorobenzoate is sourced from PubChem (CID 63663640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).