(4-bromophenyl)methyl 3-amino-4-chlorobenzoate

C14H11BrClNO2 — CID 16578137

IUPAC(4-bromophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C14H11BrClNO2/c15-11-4-1-9(2-5-11)8-19-14(18)10-3-6-12(16)13(17)7-10/h1-7H,8,17H2
InChIKeyRRJOLEIKQWONGM-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.04
Rot. Bonds3

About (4-bromophenyl)methyl 3-amino-4-chlorobenzoate

(4-bromophenyl)methyl 3-amino-4-chlorobenzoate (PubChem CID 16578137) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is (4-bromophenyl)methyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 3-amino-4-chlorobenzoate
PubChem CID16578137
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name(4-bromophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C14H11BrClNO2/c15-11-4-1-9(2-5-11)8-19-14(18)10-3-6-12(16)13(17)7-10/h1-7H,8,17H2
InChIKeyRRJOLEIKQWONGM-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 (4-bromophenyl)methyl 3-amino-4-chlorobenzoate?
The IUPAC name of (4-bromophenyl)methyl 3-amino-4-chlorobenzoate (CID 16578137) is (4-bromophenyl)methyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for (4-bromophenyl)methyl 3-amino-4-chlorobenzoate?
The canonical SMILES for (4-bromophenyl)methyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCc2ccc(Br)cc2)ccc1Cl.
What is the InChIKey of (4-bromophenyl)methyl 3-amino-4-chlorobenzoate?
The InChIKey is RRJOLEIKQWONGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-11-4-1-9(2-5-11)8-19-14(18)10-3-6-12(16)13(17)7-10/h1-7H,8,17H2.
What are the key properties of (4-bromophenyl)methyl 3-amino-4-chlorobenzoate?
(4-bromophenyl)methyl 3-amino-4-chlorobenzoate 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-bromophenyl)methyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 16578137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).