3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole

C9H14N2 — CID 21479329

IUPAC3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCCN1CNC2C=CC=CC21
InChIInChI=1S/C9H14N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-6,8-10H,2,7H2,1H3
InChIKeyPCMLTDUBGQUASA-UHFFFAOYSA-N
MW150.22 g/mol
LogP0.73
Rot. Bonds1

About 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole

3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole (PubChem CID 21479329) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole
PubChem CID21479329
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCCN1CNC2C=CC=CC21
InChIInChI=1S/C9H14N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-6,8-10H,2,7H2,1H3
InChIKeyPCMLTDUBGQUASA-UHFFFAOYSA-N
XLogP0.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole?
The IUPAC name of 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole (CID 21479329) is 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole?
The canonical SMILES for 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole is CCN1CNC2C=CC=CC21.
What is the InChIKey of 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole?
The InChIKey is PCMLTDUBGQUASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-6,8-10H,2,7H2,1H3.
What are the key properties of 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole?
3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole has a molecular weight of 150.22 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,2,3a,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 21479329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).