1-but-3-ynyl-6-oxopyridine-3-carbonitrile

C10H8N2O — CID 130561371

IUPAC1-but-3-ynyl-6-oxopyridine-3-carbonitrile
SMILESC#CCCn1cc(C#N)ccc1=O
InChIInChI=1S/C10H8N2O/c1-2-3-6-12-8-9(7-11)4-5-10(12)13/h1,4-5,8H,3,6H2
InChIKeyOEWNOPSYZVMXDK-UHFFFAOYSA-N
MW172.19 g/mol
LogP0.74
Rot. Bonds2

About 1-but-3-ynyl-6-oxopyridine-3-carbonitrile

1-but-3-ynyl-6-oxopyridine-3-carbonitrile (PubChem CID 130561371) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 1-but-3-ynyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-but-3-ynyl-6-oxopyridine-3-carbonitrile
PubChem CID130561371
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name1-but-3-ynyl-6-oxopyridine-3-carbonitrile
SMILESC#CCCn1cc(C#N)ccc1=O
InChIInChI=1S/C10H8N2O/c1-2-3-6-12-8-9(7-11)4-5-10(12)13/h1,4-5,8H,3,6H2
InChIKeyOEWNOPSYZVMXDK-UHFFFAOYSA-N
XLogP0.74
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminopropyl)-6-oxopyridine-3-carbonitrile
CID 126981949
1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile
CID 130561273
1-bromo-6-oxopyridine-3-carbonitrile
CID 174889865
1-(difluoromethyl)-6-oxopyridine-3-carbonitrile
CID 86249664
1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
CID 154750773
4-[1-[(6-oxo-1-propyl-3-pyridinyl)amino]ethyl]benzonitrile
CID 60943308
3-(5-chloro-2-oxo-1-pyridinyl)-N-(4-cyanophenyl)propanamide
CID 82031897
4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile
CID 62970762
1-prop-2-ynylpyrrole-3-carbonitrile
CID 119082467
1-propyl-5-(prop-2-ynylamino)pyridin-2-one
CID 63951085
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
1-but-3-ynyl-4-methylpyrimidin-2-one
CID 130485262

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-but-3-ynyl-6-oxopyridine-3-carbonitrile (CID 130561371) is 1-but-3-ynyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-but-3-ynyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-but-3-ynyl-6-oxopyridine-3-carbonitrile is C#CCCn1cc(C#N)ccc1=O.
What is the InChIKey of 1-but-3-ynyl-6-oxopyridine-3-carbonitrile?
The InChIKey is OEWNOPSYZVMXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-2-3-6-12-8-9(7-11)4-5-10(12)13/h1,4-5,8H,3,6H2.
What are the key properties of 1-but-3-ynyl-6-oxopyridine-3-carbonitrile?
1-but-3-ynyl-6-oxopyridine-3-carbonitrile has a molecular weight of 172.19 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 130561371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).