3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid

C14H9Br2NO3 — CID 63112551

IUPAC3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
SMILESO=C(Nc1c(Br)cccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H9Br2NO3/c15-9-6-4-8(5-7-9)13(18)17-12-10(14(19)20)2-1-3-11(12)16/h1-7H,(H,17,18)(H,19,20)
InChIKeyJCBCTQCRISOYRB-UHFFFAOYSA-N
MW399.04 g/mol
LogP4.16
Rot. Bonds3

About 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid

3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid (PubChem CID 63112551) has the molecular formula C14H9Br2NO3 and a molecular weight of 399.04 g/mol. Its IUPAC name is 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
PubChem CID63112551
Molecular FormulaC14H9Br2NO3
Molecular Weight399.04 g/mol
Exact Mass396.89
IUPAC Name3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
SMILESO=C(Nc1c(Br)cccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H9Br2NO3/c15-9-6-4-8(5-7-9)13(18)17-12-10(14(19)20)2-1-3-11(12)16/h1-7H,(H,17,18)(H,19,20)
InChIKeyJCBCTQCRISOYRB-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.04
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
CID 63112961
3-bromo-2-[(6-methoxypyridine-3-carbonyl)amino]benzoic acid
CID 63112885
3-bromo-2-[(2,4-dimethylbenzoyl)amino]benzoic acid
CID 63113012
3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
CID 63112917
3-bromo-2-(thiophene-2-carbonylamino)benzoic acid
CID 63113001
3-bromo-2-[(2,5-dihydroxybenzoyl)amino]benzoic acid
CID 107721654
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
3-bromo-2-[(2-methoxypyridine-3-carbonyl)amino]benzoic acid
CID 63112978
3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
CID 79802679
2-[(4-bromo-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 81497359
3-bromo-2-[(2,4-dichlorobenzoyl)amino]benzoic acid
CID 63112414

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid (CID 63112551) is 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid is O=C(Nc1c(Br)cccc1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid?
The InChIKey is JCBCTQCRISOYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO3/c15-9-6-4-8(5-7-9)13(18)17-12-10(14(19)20)2-1-3-11(12)16/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid?
3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid has a molecular weight of 399.04 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid is sourced from PubChem (CID 63112551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).