3-(but-2-ynoylamino)benzoic acid

C11H9NO3 — CID 107986423

IUPAC3-(but-2-ynoylamino)benzoic acid
SMILESCC#CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H9NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,1H3,(H,12,13)(H,14,15)
InChIKeyHZPAHROLOYZSFT-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.35
Rot. Bonds2

About 3-(but-2-ynoylamino)benzoic acid

3-(but-2-ynoylamino)benzoic acid (PubChem CID 107986423) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(but-2-ynoylamino)benzoic acid.

Molecular Properties

Compound Name3-(but-2-ynoylamino)benzoic acid
PubChem CID107986423
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-(but-2-ynoylamino)benzoic acid
SMILESCC#CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H9NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,1H3,(H,12,13)(H,14,15)
InChIKeyHZPAHROLOYZSFT-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynoylamino)benzoic acid?
The IUPAC name of 3-(but-2-ynoylamino)benzoic acid (CID 107986423) is 3-(but-2-ynoylamino)benzoic acid.
What is the SMILES notation for 3-(but-2-ynoylamino)benzoic acid?
The canonical SMILES for 3-(but-2-ynoylamino)benzoic acid is CC#CC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(but-2-ynoylamino)benzoic acid?
The InChIKey is HZPAHROLOYZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(but-2-ynoylamino)benzoic acid?
3-(but-2-ynoylamino)benzoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-ynoylamino)benzoic acid is sourced from PubChem (CID 107986423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).