5,6,7,8-tetrahydroquinazoline-2-carbonitrile

C9H9N3 — CID 89386878

IUPAC5,6,7,8-tetrahydroquinazoline-2-carbonitrile
SMILESN#Cc1ncc2c(n1)CCCC2
InChIInChI=1S/C9H9N3/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h6H,1-4H2
InChIKeyGRMKDSPCDLKBCJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.23
Rot. Bonds

About 5,6,7,8-tetrahydroquinazoline-2-carbonitrile

5,6,7,8-tetrahydroquinazoline-2-carbonitrile (PubChem CID 89386878) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 5,6,7,8-tetrahydroquinazoline-2-carbonitrile.

Molecular Properties

Compound Name5,6,7,8-tetrahydroquinazoline-2-carbonitrile
PubChem CID89386878
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name5,6,7,8-tetrahydroquinazoline-2-carbonitrile
SMILESN#Cc1ncc2c(n1)CCCC2
InChIInChI=1S/C9H9N3/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h6H,1-4H2
InChIKeyGRMKDSPCDLKBCJ-UHFFFAOYSA-N
XLogP1.23
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,6,7,8-tetrahydroquinazoline-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydroquinazoline-2-carbonitrile?
The IUPAC name of 5,6,7,8-tetrahydroquinazoline-2-carbonitrile (CID 89386878) is 5,6,7,8-tetrahydroquinazoline-2-carbonitrile.
What is the SMILES notation for 5,6,7,8-tetrahydroquinazoline-2-carbonitrile?
The canonical SMILES for 5,6,7,8-tetrahydroquinazoline-2-carbonitrile is N#Cc1ncc2c(n1)CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydroquinazoline-2-carbonitrile?
The InChIKey is GRMKDSPCDLKBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h6H,1-4H2.
What are the key properties of 5,6,7,8-tetrahydroquinazoline-2-carbonitrile?
5,6,7,8-tetrahydroquinazoline-2-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydroquinazoline-2-carbonitrile is sourced from PubChem (CID 89386878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).