5-bromo-2-(prop-2-enoylamino)benzoic acid

C10H8BrNO3 — CID 62072766

IUPAC5-bromo-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C10H8BrNO3/c1-2-9(13)12-8-4-3-6(11)5-7(8)10(14)15/h2-5H,1H2,(H,12,13)(H,14,15)
InChIKeyUORIOSQPSJVPPI-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.27
Rot. Bonds3

About 5-bromo-2-(prop-2-enoylamino)benzoic acid

5-bromo-2-(prop-2-enoylamino)benzoic acid (PubChem CID 62072766) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 5-bromo-2-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(prop-2-enoylamino)benzoic acid
PubChem CID62072766
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name5-bromo-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C10H8BrNO3/c1-2-9(13)12-8-4-3-6(11)5-7(8)10(14)15/h2-5H,1H2,(H,12,13)(H,14,15)
InChIKeyUORIOSQPSJVPPI-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(prop-2-enoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-2-methylphenyl)prop-2-enamide
CID 43134251
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
5-bromo-2-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702530
5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene
CID 142865861
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
5-bromo-2-(2,4-dibromoanilino)benzoic acid
CID 12925320
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
CID 45434249
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(prop-2-enoylamino)benzoic acid (CID 62072766) is 5-bromo-2-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(prop-2-enoylamino)benzoic acid?
The InChIKey is UORIOSQPSJVPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-2-9(13)12-8-4-3-6(11)5-7(8)10(14)15/h2-5H,1H2,(H,12,13)(H,14,15).
What are the key properties of 5-bromo-2-(prop-2-enoylamino)benzoic acid?
5-bromo-2-(prop-2-enoylamino)benzoic acid has a molecular weight of 270.08 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 62072766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).