(2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate

C15H10BrClN2O2 — CID 102669563

IUPAC(2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(Br)c(N)c2)c(Cl)c1
InChIInChI=1S/C15H10BrClN2O2/c16-12-4-3-10(6-14(12)19)15(20)21-8-11-2-1-9(7-18)5-13(11)17/h1-6H,8,19H2
InChIKeyOMUBAEYJAMMXIZ-UHFFFAOYSA-N
MW365.61 g/mol
LogP3.91
Rot. Bonds3

About (2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate

(2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate (PubChem CID 102669563) has the molecular formula C15H10BrClN2O2 and a molecular weight of 365.61 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate
PubChem CID102669563
Molecular FormulaC15H10BrClN2O2
Molecular Weight365.61 g/mol
Exact Mass363.96
IUPAC Name(2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(Br)c(N)c2)c(Cl)c1
InChIInChI=1S/C15H10BrClN2O2/c16-12-4-3-10(6-14(12)19)15(20)21-8-11-2-1-9(7-18)5-13(11)17/h1-6H,8,19H2
InChIKeyOMUBAEYJAMMXIZ-UHFFFAOYSA-N
XLogP3.91
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 53.91
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 3-amino-4-bromobenzoate 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-5-methylbenzoate
CID 102669615
(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate
CID 102669571
(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
CID 102669579
(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
CID 16578139
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 63450673
4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102663148
3-amino-4-bromo-N-(4-cyanophenyl)benzamide
CID 61091150
(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511
4-[(2-bromophenyl)methoxymethyl]-3-chlorobenzonitrile
CID 102665969
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate?
The IUPAC name of (2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate (CID 102669563) is (2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate?
The canonical SMILES for (2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate is N#Cc1ccc(COC(=O)c2ccc(Br)c(N)c2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate?
The InChIKey is OMUBAEYJAMMXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O2/c16-12-4-3-10(6-14(12)19)15(20)21-8-11-2-1-9(7-18)5-13(11)17/h1-6H,8,19H2.
What are the key properties of (2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate?
(2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate has a molecular weight of 365.61 g/mol, XLogP of 3.91, 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 3-amino-4-bromobenzoate is sourced from PubChem (CID 102669563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).