2-hydroxy-3-(prop-2-ynoylamino)benzoic acid

C10H7NO4 — CID 104832869

IUPAC2-hydroxy-3-(prop-2-ynoylamino)benzoic acid
SMILESC#CC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C10H7NO4/c1-2-8(12)11-7-5-3-4-6(9(7)13)10(14)15/h1,3-5,13H,(H,11,12)(H,14,15)
InChIKeyQBJGJPFCGBOBOI-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.66
Rot. Bonds2

About 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid

2-hydroxy-3-(prop-2-ynoylamino)benzoic acid (PubChem CID 104832869) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(prop-2-ynoylamino)benzoic acid
PubChem CID104832869
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name2-hydroxy-3-(prop-2-ynoylamino)benzoic acid
SMILESC#CC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C10H7NO4/c1-2-8(12)11-7-5-3-4-6(9(7)13)10(14)15/h1,3-5,13H,(H,11,12)(H,14,15)
InChIKeyQBJGJPFCGBOBOI-UHFFFAOYSA-N
XLogP0.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropanecarbonylamino)-2-hydroxybenzoic acid
CID 104832805
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
3-[(2-fluorobenzoyl)amino]-2-hydroxybenzoic acid
CID 104832806
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 104832910
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000977
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093
2-hydroxy-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 114039518
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid?
The IUPAC name of 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid (CID 104832869) is 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid is C#CC(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid?
The InChIKey is QBJGJPFCGBOBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-2-8(12)11-7-5-3-4-6(9(7)13)10(14)15/h1,3-5,13H,(H,11,12)(H,14,15).
What are the key properties of 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid?
2-hydroxy-3-(prop-2-ynoylamino)benzoic acid has a molecular weight of 205.17 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(prop-2-ynoylamino)benzoic acid is sourced from PubChem (CID 104832869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).