3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid

C11H7NO3 — CID 170475142

IUPAC3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid
SMILESN#CCC#Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C11H7NO3/c12-6-2-1-3-8-7-9(11(14)15)4-5-10(8)13/h4-5,7,13H,2H2,(H,14,15)
InChIKeyXWMCOCHDJPQZFF-UHFFFAOYSA-N
MW201.18 g/mol
LogP1.36
Rot. Bonds1

About 3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid

3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid (PubChem CID 170475142) has the molecular formula C11H7NO3 and a molecular weight of 201.18 g/mol. Its IUPAC name is 3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid
PubChem CID170475142
Molecular FormulaC11H7NO3
Molecular Weight201.18 g/mol
Exact Mass201.04
IUPAC Name3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid
SMILESN#CCC#Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C11H7NO3/c12-6-2-1-3-8-7-9(11(14)15)4-5-10(8)13/h4-5,7,13H,2H2,(H,14,15)
InChIKeyXWMCOCHDJPQZFF-UHFFFAOYSA-N
XLogP1.36
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid?
The IUPAC name of 3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid (CID 170475142) is 3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid is N#CCC#Cc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid?
The InChIKey is XWMCOCHDJPQZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3/c12-6-2-1-3-8-7-9(11(14)15)4-5-10(8)13/h4-5,7,13H,2H2,(H,14,15).
What are the key properties of 3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid?
3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid has a molecular weight of 201.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid is sourced from PubChem (CID 170475142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).