1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one

C10H14N2O — CID 141090157

IUPAC1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one
SMILESCCC(=O)N1CNC2CC=CC=C21
InChIInChI=1S/C10H14N2O/c1-2-10(13)12-7-11-8-5-3-4-6-9(8)12/h3-4,6,8,11H,2,5,7H2,1H3
InChIKeyVNPPEMNNVCKDFU-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.00
Rot. Bonds1

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

1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one (PubChem CID 141090157) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one
PubChem CID141090157
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one
SMILESCCC(=O)N1CNC2CC=CC=C21
InChIInChI=1S/C10H14N2O/c1-2-10(13)12-7-11-8-5-3-4-6-9(8)12/h3-4,6,8,11H,2,5,7H2,1H3
InChIKeyVNPPEMNNVCKDFU-UHFFFAOYSA-N
XLogP1.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.00
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
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
3,4,4a,5,5a,6-hexahydro-2H-pyrido[1,2-a]benzimidazol-1-one
CID 69860587
N-(2,3,3a,7a-tetrahydro-1H-benzimidazol-4-yl)acetamide
CID 69987381
2-methyl-7-propan-2-yl-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-one
CID 89024949
N-(2-oxo-1,3,7,7a-tetrahydrobenzimidazol-5-yl)-2-sulfanylpropanamide
CID 132093051

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one (CID 141090157) is 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one is CCC(=O)N1CNC2CC=CC=C21.
What is the InChIKey of 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one?
The InChIKey is VNPPEMNNVCKDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-2-10(13)12-7-11-8-5-3-4-6-9(8)12/h3-4,6,8,11H,2,5,7H2,1H3.
What are the key properties of 1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one?
1-(2,3,3a,4-tetrahydrobenzimidazol-1-yl)propan-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.00, 1 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)propan-1-one is sourced from PubChem (CID 141090157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).