(2-chlorophenyl)methyl 3-amino-4-bromobenzoate

C14H11BrClNO2 — CID 61309066

IUPAC(2-chlorophenyl)methyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCc2ccccc2Cl)ccc1Br
InChIInChI=1S/C14H11BrClNO2/c15-11-6-5-9(7-13(11)17)14(18)19-8-10-3-1-2-4-12(10)16/h1-7H,8,17H2
InChIKeyBSZBESTVDGGQCY-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.04
Rot. Bonds3

About (2-chlorophenyl)methyl 3-amino-4-bromobenzoate

(2-chlorophenyl)methyl 3-amino-4-bromobenzoate (PubChem CID 61309066) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 3-amino-4-bromobenzoate
PubChem CID61309066
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name(2-chlorophenyl)methyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCc2ccccc2Cl)ccc1Br
InChIInChI=1S/C14H11BrClNO2/c15-11-6-5-9(7-13(11)17)14(18)19-8-10-3-1-2-4-12(10)16/h1-7H,8,17H2
InChIKeyBSZBESTVDGGQCY-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'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 3-amino-4-bromobenzoate?
The IUPAC name of (2-chlorophenyl)methyl 3-amino-4-bromobenzoate (CID 61309066) is (2-chlorophenyl)methyl 3-amino-4-bromobenzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 3-amino-4-bromobenzoate?
The canonical SMILES for (2-chlorophenyl)methyl 3-amino-4-bromobenzoate is Nc1cc(C(=O)OCc2ccccc2Cl)ccc1Br.
What is the InChIKey of (2-chlorophenyl)methyl 3-amino-4-bromobenzoate?
The InChIKey is BSZBESTVDGGQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-11-6-5-9(7-13(11)17)14(18)19-8-10-3-1-2-4-12(10)16/h1-7H,8,17H2.
What are the key properties of (2-chlorophenyl)methyl 3-amino-4-bromobenzoate?
(2-chlorophenyl)methyl 3-amino-4-bromobenzoate 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 (2-chlorophenyl)methyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 61309066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).