2H-quinazoline-3-carbonitrile

C9H7N3 — CID 87886653

IUPAC2H-quinazoline-3-carbonitrile
SMILESN#CN1C=c2ccccc2=NC1
InChIInChI=1S/C9H7N3/c10-6-12-5-8-3-1-2-4-9(8)11-7-12/h1-5H,7H2
InChIKeyOITKYZZVFGJFAH-UHFFFAOYSA-N
MW157.18 g/mol
LogP-0.20
Rot. Bonds

About 2H-quinazoline-3-carbonitrile

2H-quinazoline-3-carbonitrile (PubChem CID 87886653) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is 2H-quinazoline-3-carbonitrile.

Molecular Properties

Compound Name2H-quinazoline-3-carbonitrile
PubChem CID87886653
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Name2H-quinazoline-3-carbonitrile
SMILESN#CN1C=c2ccccc2=NC1
InChIInChI=1S/C9H7N3/c10-6-12-5-8-3-1-2-4-9(8)11-7-12/h1-5H,7H2
InChIKeyOITKYZZVFGJFAH-UHFFFAOYSA-N
XLogP-0.20
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2H-quinazoline-3-carbonitrile?
The IUPAC name of 2H-quinazoline-3-carbonitrile (CID 87886653) is 2H-quinazoline-3-carbonitrile.
What is the SMILES notation for 2H-quinazoline-3-carbonitrile?
The canonical SMILES for 2H-quinazoline-3-carbonitrile is N#CN1C=c2ccccc2=NC1.
What is the InChIKey of 2H-quinazoline-3-carbonitrile?
The InChIKey is OITKYZZVFGJFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c10-6-12-5-8-3-1-2-4-9(8)11-7-12/h1-5H,7H2.
What are the key properties of 2H-quinazoline-3-carbonitrile?
2H-quinazoline-3-carbonitrile has a molecular weight of 157.18 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-quinazoline-3-carbonitrile is sourced from PubChem (CID 87886653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).