3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C13H15ClN2O — CID 141369304

IUPAC3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1NC2CCCCC2N1c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)15-13(16)17/h5-8,11-12H,1-4H2,(H,15,17)
InChIKeyRABGEQLNSLVUCJ-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.18
Rot. Bonds1

About 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 141369304) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID141369304
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1NC2CCCCC2N1c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)15-13(16)17/h5-8,11-12H,1-4H2,(H,15,17)
InChIKeyRABGEQLNSLVUCJ-UHFFFAOYSA-N
XLogP3.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 141369312
1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
CID 50878255
(4S)-3-(4-chlorophenyl)-4-[(4S)-3-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-1,3-oxazolidin-2-one
CID 11429301
(3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 129388289
3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 102566812
2-(4-chlorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932722
6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 171984832
(3aR,6aR)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1250976
(5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one
CID 59995806
5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827918
(1R)-7-(4-chlorophenyl)-2,7-diazabicyclo[4.2.0]octane
CID 90215272
(5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 7131673

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 141369304) is 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C1NC2CCCCC2N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is RABGEQLNSLVUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)15-13(16)17/h5-8,11-12H,1-4H2,(H,15,17).
What are the key properties of 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 250.73 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 141369304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).