4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid

C16H13BrN2O3 — CID 164616372

IUPAC4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13BrN2O3/c1-10(11-5-7-12(8-6-11)16(21)22)18-19-15(20)13-3-2-4-14(17)9-13/h2-9H,1H3,(H,19,20)(H,21,22)/b18-10+
InChIKeySHBXWJLALBTRHB-VCHYOVAHSA-N
MW361.20 g/mol
LogP3.30
Rot. Bonds4

About 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid

4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid (PubChem CID 164616372) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
PubChem CID164616372
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13BrN2O3/c1-10(11-5-7-12(8-6-11)16(21)22)18-19-15(20)13-3-2-4-14(17)9-13/h2-9H,1H3,(H,19,20)(H,21,22)/b18-10+
InChIKeySHBXWJLALBTRHB-VCHYOVAHSA-N
XLogP3.30
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-Carboxyphenyl)phthalazin-1(2H)-one
CID 686231
4-[(E)-{2-[(4-bromophenyl)carbonyl]hydrazinylidene}methyl]benzoic acid
CID 5721926
2-[[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic Acid
CID 6904661
(4E)-4-(4-bromophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]butanoic acid
CID 9626162
4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
CID 164616478
(4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone
CID 3113616
4-[(2-Bromobenzoyl)hydrazono]-4-phenylbutanoic acid
CID 5874209
3-bromo-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 135560501
2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 12793138
(3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5156366
5-Bromo-2-hydroxybenzoic acid 2-[1-(4-methylphenyl)ethylidene]hydrazide
CID 4458564
5-Bromo-2-hydroxy-N'-(1-(4-methylphenyl)ethylidene)benzohydrazide
CID 9671674

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid (CID 164616372) is 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid is C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid?
The InChIKey is SHBXWJLALBTRHB-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-10(11-5-7-12(8-6-11)16(21)22)18-19-15(20)13-3-2-4-14(17)9-13/h2-9H,1H3,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid?
4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid has a molecular weight of 361.20 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 164616372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).