1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile

C12H13N3O — CID 65040569

IUPAC1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(=O)[nH]c2cc(C#N)ccc21
InChIInChI=1S/C12H13N3O/c1-8(2)7-15-11-4-3-9(6-13)5-10(11)14-12(15)16/h3-5,8H,7H2,1-2H3,(H,14,16)
InChIKeyKRSHFJUYVRBFOS-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.86
Rot. Bonds2

About 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile

1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile (PubChem CID 65040569) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile
PubChem CID65040569
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(=O)[nH]c2cc(C#N)ccc21
InChIInChI=1S/C12H13N3O/c1-8(2)7-15-11-4-3-9(6-13)5-10(11)14-12(15)16/h3-5,8H,7H2,1-2H3,(H,14,16)
InChIKeyKRSHFJUYVRBFOS-UHFFFAOYSA-N
XLogP1.86
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile (CID 65040569) is 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile is CC(C)Cn1c(=O)[nH]c2cc(C#N)ccc21.
What is the InChIKey of 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
The InChIKey is KRSHFJUYVRBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8(2)7-15-11-4-3-9(6-13)5-10(11)14-12(15)16/h3-5,8H,7H2,1-2H3,(H,14,16).
What are the key properties of 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-oxo-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).