3-(4-bromo-2-carbamoylanilino)benzoic acid

C14H11BrN2O3 — CID 114889981

IUPAC3-(4-bromo-2-carbamoylanilino)benzoic acid
SMILESNC(=O)c1cc(Br)ccc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H11BrN2O3/c15-9-4-5-12(11(7-9)13(16)18)17-10-3-1-2-8(6-10)14(19)20/h1-7,17H,(H2,16,18)(H,19,20)
InChIKeyWOWBLHNHCSJLNM-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.99
Rot. Bonds4

About 3-(4-bromo-2-carbamoylanilino)benzoic acid

3-(4-bromo-2-carbamoylanilino)benzoic acid (PubChem CID 114889981) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 3-(4-bromo-2-carbamoylanilino)benzoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-carbamoylanilino)benzoic acid
PubChem CID114889981
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name3-(4-bromo-2-carbamoylanilino)benzoic acid
SMILESNC(=O)c1cc(Br)ccc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H11BrN2O3/c15-9-4-5-12(11(7-9)13(16)18)17-10-3-1-2-8(6-10)14(19)20/h1-7,17H,(H2,16,18)(H,19,20)
InChIKeyWOWBLHNHCSJLNM-UHFFFAOYSA-N
XLogP2.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-2-carbamoylanilino)-2-chlorobenzoic acid
CID 114890010
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CID 114891111
3-(4-bromo-2-nitroanilino)benzamide
CID 107810089
2-amino-3-(3-carbamoylanilino)benzoic acid
CID 107809791
3-(2-bromo-4-carbamothioylanilino)benzamide
CID 107811417
3-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 5254471
3-[(5-bromo-2-methylbenzoyl)amino]benzoic acid
CID 65306133
3-[(3-carbamoyl-2-pyridinyl)amino]benzoic acid
CID 43358933
4-(3-bromoanilino)benzoic acid
CID 55049149
5-amino-2-(4-bromoanilino)benzamide
CID 55125298
2-anilino-5-bromo-N-phenylbenzamide
CID 23094060
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-carbamoylanilino)benzoic acid?
The IUPAC name of 3-(4-bromo-2-carbamoylanilino)benzoic acid (CID 114889981) is 3-(4-bromo-2-carbamoylanilino)benzoic acid.
What is the SMILES notation for 3-(4-bromo-2-carbamoylanilino)benzoic acid?
The canonical SMILES for 3-(4-bromo-2-carbamoylanilino)benzoic acid is NC(=O)c1cc(Br)ccc1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-bromo-2-carbamoylanilino)benzoic acid?
The InChIKey is WOWBLHNHCSJLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-9-4-5-12(11(7-9)13(16)18)17-10-3-1-2-8(6-10)14(19)20/h1-7,17H,(H2,16,18)(H,19,20).
What are the key properties of 3-(4-bromo-2-carbamoylanilino)benzoic acid?
3-(4-bromo-2-carbamoylanilino)benzoic acid has a molecular weight of 335.16 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-carbamoylanilino)benzoic acid is sourced from PubChem (CID 114889981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).