4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline

C9H15ClN2 — CID 91019306

IUPAC4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline
SMILESC=C1CCC2NCNC(Cl)C2C1
InChIInChI=1S/C9H15ClN2/c1-6-2-3-8-7(4-6)9(10)12-5-11-8/h7-9,11-12H,1-5H2
InChIKeyGAMUMNPNNKLEKQ-UHFFFAOYSA-N
MW186.69 g/mol
LogP1.43
Rot. Bonds

About 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline

4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline (PubChem CID 91019306) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline.

Molecular Properties

Compound Name4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline
PubChem CID91019306
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline
SMILESC=C1CCC2NCNC(Cl)C2C1
InChIInChI=1S/C9H15ClN2/c1-6-2-3-8-7(4-6)9(10)12-5-11-8/h7-9,11-12H,1-5H2
InChIKeyGAMUMNPNNKLEKQ-UHFFFAOYSA-N
XLogP1.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline 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 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline?
The IUPAC name of 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline (CID 91019306) is 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline.
What is the SMILES notation for 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline?
The canonical SMILES for 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline is C=C1CCC2NCNC(Cl)C2C1.
What is the InChIKey of 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline?
The InChIKey is GAMUMNPNNKLEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c1-6-2-3-8-7(4-6)9(10)12-5-11-8/h7-9,11-12H,1-5H2.
What are the key properties of 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline?
4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline has a molecular weight of 186.69 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline is sourced from PubChem (CID 91019306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).