6-(benzimidazol-1-yl)cyclohept-2-en-1-one

C14H14N2O — CID 101434263

IUPAC6-(benzimidazol-1-yl)cyclohept-2-en-1-one
SMILESO=C1C=CCCC(n2cnc3ccccc32)C1
InChIInChI=1S/C14H14N2O/c17-12-6-2-1-5-11(9-12)16-10-15-13-7-3-4-8-14(13)16/h2-4,6-8,10-11H,1,5,9H2
InChIKeyHURNRYRFSTWFQG-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.89
Rot. Bonds1

About 6-(benzimidazol-1-yl)cyclohept-2-en-1-one

6-(benzimidazol-1-yl)cyclohept-2-en-1-one (PubChem CID 101434263) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)cyclohept-2-en-1-one
PubChem CID101434263
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name6-(benzimidazol-1-yl)cyclohept-2-en-1-one
SMILESO=C1C=CCCC(n2cnc3ccccc32)C1
InChIInChI=1S/C14H14N2O/c17-12-6-2-1-5-11(9-12)16-10-15-13-7-3-4-8-14(13)16/h2-4,6-8,10-11H,1,5,9H2
InChIKeyHURNRYRFSTWFQG-UHFFFAOYSA-N
XLogP2.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 121317709
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4-(benzimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 82513545
4-(benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 22047977
3-(benzimidazol-1-yl)-N-methylcyclopentan-1-amine
CID 79643579
3-(benzimidazol-1-yl)-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 3130213
2-[3-(benzimidazol-1-yl)azetidin-1-yl]-3-methylquinoxaline
CID 139028268
4-(benzimidazol-1-yl)-4,5-dihydro-1,2-thiazole
CID 141207443
4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6988076
3-(benzimidazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314238
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CID 46090271

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)cyclohept-2-en-1-one?
The IUPAC name of 6-(benzimidazol-1-yl)cyclohept-2-en-1-one (CID 101434263) is 6-(benzimidazol-1-yl)cyclohept-2-en-1-one.
What is the SMILES notation for 6-(benzimidazol-1-yl)cyclohept-2-en-1-one?
The canonical SMILES for 6-(benzimidazol-1-yl)cyclohept-2-en-1-one is O=C1C=CCCC(n2cnc3ccccc32)C1.
What is the InChIKey of 6-(benzimidazol-1-yl)cyclohept-2-en-1-one?
The InChIKey is HURNRYRFSTWFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c17-12-6-2-1-5-11(9-12)16-10-15-13-7-3-4-8-14(13)16/h2-4,6-8,10-11H,1,5,9H2.
What are the key properties of 6-(benzimidazol-1-yl)cyclohept-2-en-1-one?
6-(benzimidazol-1-yl)cyclohept-2-en-1-one has a molecular weight of 226.28 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)cyclohept-2-en-1-one is sourced from PubChem (CID 101434263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).