2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile

C15H17N3O — CID 155295279

IUPAC2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile
SMILESCc1c(C#N)cccc1C1CCC2NC(=O)NC2C1
InChIInChI=1S/C15H17N3O/c1-9-11(8-16)3-2-4-12(9)10-5-6-13-14(7-10)18-15(19)17-13/h2-4,10,13-14H,5-7H2,1H3,(H2,17,18,19)
InChIKeySEVZNHUIDZEKDF-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.18
Rot. Bonds1

About 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile

2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile (PubChem CID 155295279) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile
PubChem CID155295279
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile
SMILESCc1c(C#N)cccc1C1CCC2NC(=O)NC2C1
InChIInChI=1S/C15H17N3O/c1-9-11(8-16)3-2-4-12(9)10-5-6-13-14(7-10)18-15(19)17-13/h2-4,10,13-14H,5-7H2,1H3,(H2,17,18,19)
InChIKeySEVZNHUIDZEKDF-UHFFFAOYSA-N
XLogP2.18
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile?
The IUPAC name of 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile (CID 155295279) is 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile.
What is the SMILES notation for 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile?
The canonical SMILES for 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile is Cc1c(C#N)cccc1C1CCC2NC(=O)NC2C1.
What is the InChIKey of 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile?
The InChIKey is SEVZNHUIDZEKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-9-11(8-16)3-2-4-12(9)10-5-6-13-14(7-10)18-15(19)17-13/h2-4,10,13-14H,5-7H2,1H3,(H2,17,18,19).
What are the key properties of 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile?
2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzonitrile is sourced from PubChem (CID 155295279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).