9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine

C12H15ClN2 — CID 171725247

IUPAC9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine
SMILESClc1ccc2c(c1)C1NCCC1CCN2
InChIInChI=1S/C12H15ClN2/c13-9-1-2-11-10(7-9)12-8(3-5-14-11)4-6-15-12/h1-2,7-8,12,14-15H,3-6H2
InChIKeyGIWHMKFSXGMELM-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.81
Rot. Bonds

About 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine

9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine (PubChem CID 171725247) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine.

Molecular Properties

Compound Name9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine
PubChem CID171725247
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine
SMILESClc1ccc2c(c1)C1NCCC1CCN2
InChIInChI=1S/C12H15ClN2/c13-9-1-2-11-10(7-9)12-8(3-5-14-11)4-6-15-12/h1-2,7-8,12,14-15H,3-6H2
InChIKeyGIWHMKFSXGMELM-UHFFFAOYSA-N
XLogP2.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine?
The IUPAC name of 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine (CID 171725247) is 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine.
What is the SMILES notation for 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine?
The canonical SMILES for 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine is Clc1ccc2c(c1)C1NCCC1CCN2.
What is the InChIKey of 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine?
The InChIKey is GIWHMKFSXGMELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c13-9-1-2-11-10(7-9)12-8(3-5-14-11)4-6-15-12/h1-2,7-8,12,14-15H,3-6H2.
What are the key properties of 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine?
9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine has a molecular weight of 222.72 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine is sourced from PubChem (CID 171725247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).