1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone

C9H12N2O — CID 141087021

IUPAC1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone
SMILESCC(=O)N1CNC2CC=CC=C21
InChIInChI=1S/C9H12N2O/c1-7(12)11-6-10-8-4-2-3-5-9(8)11/h2-3,5,8,10H,4,6H2,1H3
InChIKeyCIEXMHURDIKOKU-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.61
Rot. Bonds

About 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone

1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone (PubChem CID 141087021) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone
PubChem CID141087021
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone
SMILESCC(=O)N1CNC2CC=CC=C21
InChIInChI=1S/C9H12N2O/c1-7(12)11-6-10-8-4-2-3-5-9(8)11/h2-3,5,8,10H,4,6H2,1H3
InChIKeyCIEXMHURDIKOKU-UHFFFAOYSA-N
XLogP0.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydrobenzimidazolone
CID 19852999
Tetrahydro-5h-imidazo[4,5-b]pyridin-5-one
CID 152337315
Dihydro-(1-methyl)ethyl-2-oxo-1h-benzimidazole-1-carboxamide
CID 129715873
3-methyl-3a,4-dihydro-1H-benzimidazol-2-one
CID 19853018
3-methyl-7,7a-dihydro-1H-benzimidazol-2-one
CID 21102007
1,3-Dimethyl-3a,4-dihydrobenzimidazol-2-one
CID 23382278
3-methyl-3a,7a-dihydro-1H-benzimidazol-2-one
CID 53406300
4-Methyl-1,3,3a,4-tetrahydrobenzimidazol-2-one
CID 68171404
3-(2-iodoethyl)-7,7a-dihydro-1H-benzimidazol-2-one
CID 69775354
N-(2,3,3a,7a-tetrahydro-1H-benzimidazol-4-yl)acetamide
CID 69987381
2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid
CID 70384633
2-methyl-7-propan-2-yl-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-one
CID 89024949

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone (CID 141087021) is 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone is CC(=O)N1CNC2CC=CC=C21.
What is the InChIKey of 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone?
The InChIKey is CIEXMHURDIKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7(12)11-6-10-8-4-2-3-5-9(8)11/h2-3,5,8,10H,4,6H2,1H3.
What are the key properties of 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone?
1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone has a molecular weight of 164.21 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)ethanone is sourced from PubChem (CID 141087021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).