3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole

C12H13N3O2 — CID 3567443

IUPAC3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C12H13N3O2/c16-15(17)9-5-6-11-10(8-9)13-12-4-2-1-3-7-14(11)12/h5-6,8H,1-4,7H2
InChIKeyQNZVMYVXYISBET-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.67
Rot. Bonds1

About 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole

3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole (PubChem CID 3567443) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
PubChem CID3567443
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C12H13N3O2/c16-15(17)9-5-6-11-10(8-9)13-12-4-2-1-3-7-14(11)12/h5-6,8H,1-4,7H2
InChIKeyQNZVMYVXYISBET-UHFFFAOYSA-N
XLogP2.67
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole?
The IUPAC name of 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole (CID 3567443) is 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole.
What is the SMILES notation for 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole?
The canonical SMILES for 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole is O=[N+]([O-])c1ccc2c(c1)nc1n2CCCCC1.
What is the InChIKey of 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole?
The InChIKey is QNZVMYVXYISBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-15(17)9-5-6-11-10(8-9)13-12-4-2-1-3-7-14(11)12/h5-6,8H,1-4,7H2.
What are the key properties of 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole?
3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole has a molecular weight of 231.25 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole is sourced from PubChem (CID 3567443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).