1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine

C11H13N — CID 90952202

IUPAC1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine
SMILESC1=CC2CN=CC3CC3C2C=C1
InChIInChI=1S/C11H13N/c1-2-4-10-8(3-1)6-12-7-9-5-11(9)10/h1-4,7-11H,5-6H2
InChIKeyCPARDKDTDSHRIR-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.07
Rot. Bonds

About 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine

1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine (PubChem CID 90952202) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine.

Molecular Properties

Compound Name1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine
PubChem CID90952202
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine
SMILESC1=CC2CN=CC3CC3C2C=C1
InChIInChI=1S/C11H13N/c1-2-4-10-8(3-1)6-12-7-9-5-11(9)10/h1-4,7-11H,5-6H2
InChIKeyCPARDKDTDSHRIR-UHFFFAOYSA-N
XLogP2.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5,5a,9a-tetrahydro-3H-2-benzazepine
CID 53961654
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898
4,5,5a,9a-tetrahydro-1H-2-benzazepine
CID 54443574
2,5,9,9a-tetrahydro-1H-3-benzazepine
CID 54493788
3-Azabicyclo[5.3.1]undeca-2,7,9-triene
CID 56976839
4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine
CID 90900792
1,2,5,6,6a,12a-Hexahydrobenzo[i][3]benzazocine
CID 91186536
(5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 91272874
1,4,5,6,6a,10a-Hexahydro-2-benzazocine
CID 91329462
2-Cyclohexyl-2-cyclopropylazepine
CID 174055177
4-(2-Bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-2,3-dihydropyridine
CID 145110629

Frequently Asked Questions

What is the IUPAC name of 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine?
The IUPAC name of 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine (CID 90952202) is 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine.
What is the SMILES notation for 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine?
The canonical SMILES for 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine is C1=CC2CN=CC3CC3C2C=C1.
What is the InChIKey of 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine?
The InChIKey is CPARDKDTDSHRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-4-10-8(3-1)6-12-7-9-5-11(9)10/h1-4,7-11H,5-6H2.
What are the key properties of 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine?
1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine has a molecular weight of 159.23 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1a,4,4a,8a,8b-hexahydrocyclopropa[d][2]benzazepine is sourced from PubChem (CID 90952202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).