2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine

C12H14N2 — CID 90940119

IUPAC2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine
SMILESC1=CC2C(=CC=N1)CCC1CCN=C12
InChIInChI=1S/C12H14N2/c1-2-10-4-8-14-12(10)11-5-7-13-6-3-9(1)11/h3,5-7,10-11H,1-2,4,8H2
InChIKeyXBAKLLJVJFVIGI-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.38
Rot. Bonds

About 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine

2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine (PubChem CID 90940119) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine.

Molecular Properties

Compound Name2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine
PubChem CID90940119
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine
SMILESC1=CC2C(=CC=N1)CCC1CCN=C12
InChIInChI=1S/C12H14N2/c1-2-10-4-8-14-12(10)11-5-7-13-6-3-9(1)11/h3,5-7,10-11H,1-2,4,8H2
InChIKeyXBAKLLJVJFVIGI-UHFFFAOYSA-N
XLogP2.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3a,4,4a,10,10a-Hexahydropyrazolo[4,3-h][3]benzazepine
CID 91112582
9-(cyclohexylmethyl)-9H-pyrido[4,3-b]indole
CID 142740008

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine?
The IUPAC name of 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine (CID 90940119) is 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine.
What is the SMILES notation for 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine?
The canonical SMILES for 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine is C1=CC2C(=CC=N1)CCC1CCN=C12.
What is the InChIKey of 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine?
The InChIKey is XBAKLLJVJFVIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-10-4-8-14-12(10)11-5-7-13-6-3-9(1)11/h3,5-7,10-11H,1-2,4,8H2.
What are the key properties of 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine?
2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine has a molecular weight of 186.26 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,10a-hexahydropyrrolo[2,3-g][3]benzazepine is sourced from PubChem (CID 90940119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).