2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate

C15H11BrNO3- — CID 16760207

IUPAC2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1
InChIKeyZBPLOVFIXSTCRZ-UHFFFAOYSA-M
MW333.16 g/mol
LogP1.55
Rot. Bonds4

About 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate

2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate (PubChem CID 16760207) has the molecular formula C15H11BrNO3- and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate.

Molecular Properties

Compound Name2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate
PubChem CID16760207
Molecular FormulaC15H11BrNO3-
Molecular Weight333.16 g/mol
Exact Mass331.99
IUPAC Name2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1
InChIKeyZBPLOVFIXSTCRZ-UHFFFAOYSA-M
XLogP1.55
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate?
The IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate (CID 16760207) is 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate.
What is the SMILES notation for 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate?
The canonical SMILES for 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate is Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate?
The InChIKey is ZBPLOVFIXSTCRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1.
What are the key properties of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate?
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate has a molecular weight of 333.16 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate is sourced from PubChem (CID 16760207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).