5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile

C13H15N3O — CID 115576596

IUPAC5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile
SMILESCn1c(=O)n(CCCCC#N)c2ccccc21
InChIInChI=1S/C13H15N3O/c1-15-11-7-3-4-8-12(11)16(13(15)17)10-6-2-5-9-14/h3-4,7-8H,2,5-6,10H2,1H3
InChIKeyNDGCVQOREVDKDI-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.03
Rot. Bonds4

About 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile

5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile (PubChem CID 115576596) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile
PubChem CID115576596
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile
SMILESCn1c(=O)n(CCCCC#N)c2ccccc21
InChIInChI=1S/C13H15N3O/c1-15-11-7-3-4-8-12(11)16(13(15)17)10-6-2-5-9-14/h3-4,7-8H,2,5-6,10H2,1H3
InChIKeyNDGCVQOREVDKDI-UHFFFAOYSA-N
XLogP2.03
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-decyl-3-methylbenzimidazol-2-one
CID 116621203
1-methyl-3-nonylbenzimidazol-2-one
CID 116621127
1-methyl-3-(3-methylbutyl)benzimidazol-2-one
CID 115685391
1-methyl-3-(3-phenoxypropyl)benzimidazol-2-one
CID 115576428
1-(2,2-difluoroethyl)-3-methylbenzimidazol-2-one
CID 115978272
1-methyl-3-(2-methylsulfonylethyl)benzimidazol-2-one
CID 115591774
1-methyl-3-(2-oxobutyl)benzimidazol-2-one
CID 62041240
1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one
CID 2237155
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 16591022
N-methyl-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(1-phenylethyl)propanamide
CID 42896336
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
1,3-bis(hex-5-enyl)benzimidazol-2-one
CID 155329274

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile?
The IUPAC name of 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile (CID 115576596) is 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile.
What is the SMILES notation for 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile?
The canonical SMILES for 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile is Cn1c(=O)n(CCCCC#N)c2ccccc21.
What is the InChIKey of 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile?
The InChIKey is NDGCVQOREVDKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-15-11-7-3-4-8-12(11)16(13(15)17)10-6-2-5-9-14/h3-4,7-8H,2,5-6,10H2,1H3.
What are the key properties of 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile?
5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile has a molecular weight of 229.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile is sourced from PubChem (CID 115576596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).