2-ethynylpyridine;hydrate

C7H7NO — CID 141238736

IUPAC2-ethynylpyridine;hydrate
SMILESC#Cc1ccccn1.O
InChIInChI=1S/C7H5N.H2O/c1-2-7-5-3-4-6-8-7;/h1,3-6H;1H2
InChIKeyQPNWAXWQTHTMGW-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.24
Rot. Bonds

About 2-ethynylpyridine;hydrate

2-ethynylpyridine;hydrate (PubChem CID 141238736) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 2-ethynylpyridine;hydrate.

Molecular Properties

Compound Name2-ethynylpyridine;hydrate
PubChem CID141238736
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name2-ethynylpyridine;hydrate
SMILESC#Cc1ccccn1.O
InChIInChI=1S/C7H5N.H2O/c1-2-7-5-3-4-6-8-7;/h1,3-6H;1H2
InChIKeyQPNWAXWQTHTMGW-UHFFFAOYSA-N
XLogP0.24
TPSA44.39 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-ethynylpyridine;hydrate 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

2-ethynylpyridine;pent-4-ynylbenzene
CID 87417413
pyridine-2-carbonitrile;zinc
CID 161067493
ethane;pyridine-2-carbonitrile
CID 90851694
sodium;methanolate;pyridine-2-carbonitrile
CID 174929880
dimethyl(2-pyridin-2-ylethynyl)silane
CID 155627519
3-ethynylpyridazine
CID 66524480
2-[2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]ethynyl]pyridine
CID 102471981
2-(3-fluoroprop-1-ynyl)pyridine
CID 123437689
dicopper;bis(pyridine-2-carbonitrile);tetraacetate
CID 139086400
2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane
CID 158093815
2-[2-(4-iodophenyl)ethynyl]pyridine
CID 125483767
2-(2-isocyanatoethynyl)pyridine
CID 117264947

Frequently Asked Questions

What is the IUPAC name of 2-ethynylpyridine;hydrate?
The IUPAC name of 2-ethynylpyridine;hydrate (CID 141238736) is 2-ethynylpyridine;hydrate.
What is the SMILES notation for 2-ethynylpyridine;hydrate?
The canonical SMILES for 2-ethynylpyridine;hydrate is C#Cc1ccccn1.O.
What is the InChIKey of 2-ethynylpyridine;hydrate?
The InChIKey is QPNWAXWQTHTMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.H2O/c1-2-7-5-3-4-6-8-7;/h1,3-6H;1H2.
What are the key properties of 2-ethynylpyridine;hydrate?
2-ethynylpyridine;hydrate has a molecular weight of 121.14 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylpyridine;hydrate is sourced from PubChem (CID 141238736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).