5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole

C9H14N2 — CID 121420163

IUPAC5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole
SMILESCCC1=CC2NCNC2C=C1
InChIInChI=1S/C9H14N2/c1-2-7-3-4-8-9(5-7)11-6-10-8/h3-5,8-11H,2,6H2,1H3
InChIKeyMWAVYSAWVMJPFD-UHFFFAOYSA-N
MW150.22 g/mol
LogP0.78
Rot. Bonds1

About 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole

5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole (PubChem CID 121420163) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole
PubChem CID121420163
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole
SMILESCCC1=CC2NCNC2C=C1
InChIInChI=1S/C9H14N2/c1-2-7-3-4-8-9(5-7)11-6-10-8/h3-5,8-11H,2,6H2,1H3
InChIKeyMWAVYSAWVMJPFD-UHFFFAOYSA-N
XLogP0.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole?
The IUPAC name of 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole (CID 121420163) is 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole?
The canonical SMILES for 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole is CCC1=CC2NCNC2C=C1.
What is the InChIKey of 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole?
The InChIKey is MWAVYSAWVMJPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-2-7-3-4-8-9(5-7)11-6-10-8/h3-5,8-11H,2,6H2,1H3.
What are the key properties of 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole?
5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole has a molecular weight of 150.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,3,3a,7a-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 121420163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).