9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole

C11H12ClN3 — CID 13015895

IUPAC9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole
SMILESClc1ccc2nc3n(c2c1)CCNCC3
InChIInChI=1S/C11H12ClN3/c12-8-1-2-9-10(7-8)15-6-5-13-4-3-11(15)14-9/h1-2,7,13H,3-6H2
InChIKeyXUJYYXRGSQUEDT-UHFFFAOYSA-N
MW221.69 g/mol
LogP1.84
Rot. Bonds

About 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole

9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 13015895) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID13015895
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole
SMILESClc1ccc2nc3n(c2c1)CCNCC3
InChIInChI=1S/C11H12ClN3/c12-8-1-2-9-10(7-8)15-6-5-13-4-3-11(15)14-9/h1-2,7,13H,3-6H2
InChIKeyXUJYYXRGSQUEDT-UHFFFAOYSA-N
XLogP1.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole (CID 13015895) is 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole is Clc1ccc2nc3n(c2c1)CCNCC3.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is XUJYYXRGSQUEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c12-8-1-2-9-10(7-8)15-6-5-13-4-3-11(15)14-9/h1-2,7,13H,3-6H2.
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole?
9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 221.69 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 13015895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).