5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole

C11H12N2 — CID 18435675

IUPAC5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole
SMILESC1=CCC2CC=C3NC=NC3C2=C1
InChIInChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-2,4,6-8,11H,3,5H2,(H,12,13)
InChIKeyHKKYUOCVIDKTAP-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.78
Rot. Bonds

About 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole

5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole (PubChem CID 18435675) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole
PubChem CID18435675
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole
SMILESC1=CCC2CC=C3NC=NC3C2=C1
InChIInChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-2,4,6-8,11H,3,5H2,(H,12,13)
InChIKeyHKKYUOCVIDKTAP-UHFFFAOYSA-N
XLogP1.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole?
The IUPAC name of 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole (CID 18435675) is 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole.
What is the SMILES notation for 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole?
The canonical SMILES for 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole is C1=CCC2CC=C3NC=NC3C2=C1.
What is the InChIKey of 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole?
The InChIKey is HKKYUOCVIDKTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-2,4,6-8,11H,3,5H2,(H,12,13).
What are the key properties of 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole?
5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole has a molecular weight of 172.23 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5a,6,9b-tetrahydro-3H-benzo[e]benzimidazole is sourced from PubChem (CID 18435675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).