2-oxo-1,6-dihydropyrimidine-3-carbonitrile

C5H5N3O — CID 118454940

IUPAC2-oxo-1,6-dihydropyrimidine-3-carbonitrile
SMILESN#CN1C=CCNC1=O
InChIInChI=1S/C5H5N3O/c6-4-8-3-1-2-7-5(8)9/h1,3H,2H2,(H,7,9)
InChIKeyHBVXLZQURJVKQR-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.01
Rot. Bonds

About 2-oxo-1,6-dihydropyrimidine-3-carbonitrile

2-oxo-1,6-dihydropyrimidine-3-carbonitrile (PubChem CID 118454940) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 2-oxo-1,6-dihydropyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-1,6-dihydropyrimidine-3-carbonitrile
PubChem CID118454940
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name2-oxo-1,6-dihydropyrimidine-3-carbonitrile
SMILESN#CN1C=CCNC1=O
InChIInChI=1S/C5H5N3O/c6-4-8-3-1-2-7-5(8)9/h1,3H,2H2,(H,7,9)
InChIKeyHBVXLZQURJVKQR-UHFFFAOYSA-N
XLogP0.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,6-dihydropyrimidine-3-carbonitrile?
The IUPAC name of 2-oxo-1,6-dihydropyrimidine-3-carbonitrile (CID 118454940) is 2-oxo-1,6-dihydropyrimidine-3-carbonitrile.
What is the SMILES notation for 2-oxo-1,6-dihydropyrimidine-3-carbonitrile?
The canonical SMILES for 2-oxo-1,6-dihydropyrimidine-3-carbonitrile is N#CN1C=CCNC1=O.
What is the InChIKey of 2-oxo-1,6-dihydropyrimidine-3-carbonitrile?
The InChIKey is HBVXLZQURJVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c6-4-8-3-1-2-7-5(8)9/h1,3H,2H2,(H,7,9).
What are the key properties of 2-oxo-1,6-dihydropyrimidine-3-carbonitrile?
2-oxo-1,6-dihydropyrimidine-3-carbonitrile has a molecular weight of 123.11 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,6-dihydropyrimidine-3-carbonitrile is sourced from PubChem (CID 118454940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).