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

C14H11BrN2O3 — CID 107275335

IUPAC4-(3-bromo-4-carbamoylanilino)benzoic acid
SMILESNC(=O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C14H11BrN2O3/c15-12-7-10(5-6-11(12)13(16)18)17-9-3-1-8(2-4-9)14(19)20/h1-7,17H,(H2,16,18)(H,19,20)
InChIKeyRBFKEGPXSXGADQ-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.99
Rot. Bonds4

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

4-(3-bromo-4-carbamoylanilino)benzoic acid (PubChem CID 107275335) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 4-(3-bromo-4-carbamoylanilino)benzoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-carbamoylanilino)benzoic acid
PubChem CID107275335
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name4-(3-bromo-4-carbamoylanilino)benzoic acid
SMILESNC(=O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C14H11BrN2O3/c15-12-7-10(5-6-11(12)13(16)18)17-9-3-1-8(2-4-9)14(19)20/h1-7,17H,(H2,16,18)(H,19,20)
InChIKeyRBFKEGPXSXGADQ-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

4-(3-bromo-4-carbamoylanilino)-2-chlorobenzoic acid
CID 107275398
4-(3-bromo-4-cyanoanilino)benzoic acid
CID 107275336
4-(3-bromoanilino)benzoic acid
CID 55049149
2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
CID 107275406
3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275650
3-(3-bromo-4-carbamoylanilino)propanoic acid
CID 107275324
2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid
CID 107275436
2-amino-5-(4-bromoanilino)benzamide
CID 61306724
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
5-(4-carbamoyl-3-methylanilino)-2-methylbenzoic acid
CID 81269584
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-carbamoylanilino)benzoic acid?
The IUPAC name of 4-(3-bromo-4-carbamoylanilino)benzoic acid (CID 107275335) is 4-(3-bromo-4-carbamoylanilino)benzoic acid.
What is the SMILES notation for 4-(3-bromo-4-carbamoylanilino)benzoic acid?
The canonical SMILES for 4-(3-bromo-4-carbamoylanilino)benzoic acid is NC(=O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1Br.
What is the InChIKey of 4-(3-bromo-4-carbamoylanilino)benzoic acid?
The InChIKey is RBFKEGPXSXGADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-12-7-10(5-6-11(12)13(16)18)17-9-3-1-8(2-4-9)14(19)20/h1-7,17H,(H2,16,18)(H,19,20).
What are the key properties of 4-(3-bromo-4-carbamoylanilino)benzoic acid?
4-(3-bromo-4-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 4-(3-bromo-4-carbamoylanilino)benzoic acid is sourced from PubChem (CID 107275335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).