3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid

C13H12BrNO3 — CID 77034280

IUPAC3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid
SMILESCC=CC=CC(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-2-3-4-5-12(16)15-11-7-6-9(13(17)18)8-10(11)14/h2-8H,1H3,(H,15,16)(H,17,18)
InChIKeyAHSIDYPSKBEEJP-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.22
Rot. Bonds4

About 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid

3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid (PubChem CID 77034280) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid
PubChem CID77034280
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid
SMILESCC=CC=CC(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-2-3-4-5-12(16)15-11-7-6-9(13(17)18)8-10(11)14/h2-8H,1H3,(H,15,16)(H,17,18)
InChIKeyAHSIDYPSKBEEJP-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-N-(2-bromo-4-fluorophenyl)hexa-2,4-dienamide
CID 43134311
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 24707804
4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 99872148
(Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid
CID 70491213
4-(but-2-enoylamino)-3-chlorobenzoic acid
CID 77034162
(E)-N-(2-bromo-4-chlorophenyl)but-2-enamide
CID 81027410
4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
CID 78992135
N-(4-hydroxy-2-methylphenyl)hexa-2,4-dienamide
CID 77045482
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702612
3-(but-2-enoylamino)-4-methoxybenzoic acid
CID 77004878

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid (CID 77034280) is 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid is CC=CC=CC(=O)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid?
The InChIKey is AHSIDYPSKBEEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-3-4-5-12(16)15-11-7-6-9(13(17)18)8-10(11)14/h2-8H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid?
3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid has a molecular weight of 310.15 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid is sourced from PubChem (CID 77034280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).