2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline

C12H16N2 — CID 123874491

IUPAC2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline
SMILESC1=CC2CCC3CNCN=C3C2=CC1
InChIInChI=1S/C12H16N2/c1-2-4-11-9(3-1)5-6-10-7-13-8-14-12(10)11/h1,3-4,9-10,13H,2,5-8H2
InChIKeyYZOGNFJPAPAPLV-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.90
Rot. Bonds

About 2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline

2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline (PubChem CID 123874491) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline.

Molecular Properties

Compound Name2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline
PubChem CID123874491
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline
SMILESC1=CC2CCC3CNCN=C3C2=CC1
InChIInChI=1S/C12H16N2/c1-2-4-11-9(3-1)5-6-10-7-13-8-14-12(10)11/h1,3-4,9-10,13H,2,5-8H2
InChIKeyYZOGNFJPAPAPLV-UHFFFAOYSA-N
XLogP1.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.90
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,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
2,3,4,4a,7,8-Hexahydroquinazoline
CID 90943850
2,3,4,4a,5,6,6a,10a-Octahydrobenzo[h]quinazolin-2-amine
CID 91549954
2,3,4,4a,5,6,6a,10a-Octahydrobenzo[h]quinazoline
CID 91553534
3-(5-Methyl-2,3,4,6,7,8-hexahydroquinazolin-8-yl)propan-1-amine
CID 123654693
2,3,4,4a,5,6-Hexahydroquinazolin-1-ium
CID 173071831
2-(4a,5,6,7,8,8a-Hexahydro-1,8-naphthyridin-2-yl)ethanamine
CID 86231913

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline?
The IUPAC name of 2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline (CID 123874491) is 2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline.
What is the SMILES notation for 2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline?
The canonical SMILES for 2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline is C1=CC2CCC3CNCN=C3C2=CC1.
What is the InChIKey of 2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline?
The InChIKey is YZOGNFJPAPAPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-4-11-9(3-1)5-6-10-7-13-8-14-12(10)11/h1,3-4,9-10,13H,2,5-8H2.
What are the key properties of 2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline?
2,3,4,4a,5,6,6a,9-octahydrobenzo[h]quinazoline has a molecular weight of 188.27 g/mol, XLogP of 1.90, 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,5,6,6a,9-octahydrobenzo[h]quinazoline is sourced from PubChem (CID 123874491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).