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

C10H6BrNO3 — CID 115295796

IUPAC2-bromo-5-(prop-2-ynoylamino)benzoic acid
SMILESC#CC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H6BrNO3/c1-2-9(13)12-6-3-4-8(11)7(5-6)10(14)15/h1,3-5H,(H,12,13)(H,14,15)
InChIKeyFZJWPSRNYUUHMH-UHFFFAOYSA-N
MW268.07 g/mol
LogP1.72
Rot. Bonds2

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

2-bromo-5-(prop-2-ynoylamino)benzoic acid (PubChem CID 115295796) has the molecular formula C10H6BrNO3 and a molecular weight of 268.07 g/mol. Its IUPAC name is 2-bromo-5-(prop-2-ynoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(prop-2-ynoylamino)benzoic acid
PubChem CID115295796
Molecular FormulaC10H6BrNO3
Molecular Weight268.07 g/mol
Exact Mass266.95
IUPAC Name2-bromo-5-(prop-2-ynoylamino)benzoic acid
SMILESC#CC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H6BrNO3/c1-2-9(13)12-6-3-4-8(11)7(5-6)10(14)15/h1,3-5H,(H,12,13)(H,14,15)
InChIKeyFZJWPSRNYUUHMH-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(prop-2-ynoylamino)benzoic acid
CID 60826074
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-bromo-5-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 115295936
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid
CID 113281134

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(prop-2-ynoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(prop-2-ynoylamino)benzoic acid (CID 115295796) is 2-bromo-5-(prop-2-ynoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(prop-2-ynoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(prop-2-ynoylamino)benzoic acid is C#CC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(prop-2-ynoylamino)benzoic acid?
The InChIKey is FZJWPSRNYUUHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO3/c1-2-9(13)12-6-3-4-8(11)7(5-6)10(14)15/h1,3-5H,(H,12,13)(H,14,15).
What are the key properties of 2-bromo-5-(prop-2-ynoylamino)benzoic acid?
2-bromo-5-(prop-2-ynoylamino)benzoic acid has a molecular weight of 268.07 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(prop-2-ynoylamino)benzoic acid is sourced from PubChem (CID 115295796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).