2,3,4,4a,7,8-hexahydroquinazoline

C8H12N2 — CID 90943850

IUPAC2,3,4,4a,7,8-hexahydroquinazoline
SMILESC1=CC2CNCN=C2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1,3,7,9H,2,4-6H2
InChIKeyIRXREAMLQCTWEB-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.95
Rot. Bonds

About 2,3,4,4a,7,8-hexahydroquinazoline

2,3,4,4a,7,8-hexahydroquinazoline (PubChem CID 90943850) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2,3,4,4a,7,8-hexahydroquinazoline.

Molecular Properties

Compound Name2,3,4,4a,7,8-hexahydroquinazoline
PubChem CID90943850
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2,3,4,4a,7,8-hexahydroquinazoline
SMILESC1=CC2CNCN=C2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1,3,7,9H,2,4-6H2
InChIKeyIRXREAMLQCTWEB-UHFFFAOYSA-N
XLogP0.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a-Tetrahydroquinazoline
CID 20531185
2,3,4,4a,5,6-Hexahydroquinazoline
CID 53696514
2,3,4,4a,5,8-Hexahydroquinazoline
CID 57219414
7,8a-dimethyl-2,3,4,4a-tetrahydro-1H-1,8-naphthyridine
CID 67562135
2,4a,5,6,7,8-Hexahydro-1,6-naphthyridine
CID 90707339
4,4a,7,8-tetrahydro-3H-quinazolin-2-one
CID 90824925
1,2,4a,7,8,8a-Hexahydroquinazoline
CID 90880991
1,2,4a,5,6,8a-Hexahydroquinazoline
CID 91027361
1,2,4a,5,8,8a-Hexahydroquinazoline
CID 91186058
2,3,4,6,7,8-Hexahydroquinazoline
CID 91435980
2,3,4,4a,5,6,6a,9-Octahydrobenzo[h]quinazoline
CID 123874491
4a,5,6,7,8,8a-Hexahydro-1,8-naphthyridin-2-ylmethanamine
CID 143502394

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,7,8-hexahydroquinazoline?
The IUPAC name of 2,3,4,4a,7,8-hexahydroquinazoline (CID 90943850) is 2,3,4,4a,7,8-hexahydroquinazoline.
What is the SMILES notation for 2,3,4,4a,7,8-hexahydroquinazoline?
The canonical SMILES for 2,3,4,4a,7,8-hexahydroquinazoline is C1=CC2CNCN=C2CC1.
What is the InChIKey of 2,3,4,4a,7,8-hexahydroquinazoline?
The InChIKey is IRXREAMLQCTWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1,3,7,9H,2,4-6H2.
What are the key properties of 2,3,4,4a,7,8-hexahydroquinazoline?
2,3,4,4a,7,8-hexahydroquinazoline has a molecular weight of 136.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,7,8-hexahydroquinazoline is sourced from PubChem (CID 90943850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).