(4-bromo-2-chlorophenyl)methyl 3-aminobenzoate

C14H11BrClNO2 — CID 115619513

IUPAC(4-bromo-2-chlorophenyl)methyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C14H11BrClNO2/c15-11-5-4-10(13(16)7-11)8-19-14(18)9-2-1-3-12(17)6-9/h1-7H,8,17H2
InChIKeyKQSZWJNCHUOHBK-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.04
Rot. Bonds3

About (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate

(4-bromo-2-chlorophenyl)methyl 3-aminobenzoate (PubChem CID 115619513) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)methyl 3-aminobenzoate
PubChem CID115619513
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name(4-bromo-2-chlorophenyl)methyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C14H11BrClNO2/c15-11-5-4-10(13(16)7-11)8-19-14(18)9-2-1-3-12(17)6-9/h1-7H,8,17H2
InChIKeyKQSZWJNCHUOHBK-UHFFFAOYSA-N
XLogP4.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate?
The IUPAC name of (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate (CID 115619513) is (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate?
The canonical SMILES for (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate is Nc1cccc(C(=O)OCc2ccc(Br)cc2Cl)c1.
What is the InChIKey of (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate?
The InChIKey is KQSZWJNCHUOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-11-5-4-10(13(16)7-11)8-19-14(18)9-2-1-3-12(17)6-9/h1-7H,8,17H2.
What are the key properties of (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate?
(4-bromo-2-chlorophenyl)methyl 3-aminobenzoate has a molecular weight of 340.60 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)methyl 3-aminobenzoate is sourced from PubChem (CID 115619513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).