3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile

C15H17N3O — CID 126498763

IUPAC3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(C[C@H]3CCCC(O)C3)c2c1
InChIInChI=1S/C15H17N3O/c16-8-11-4-5-14-15(7-11)18(10-17-14)9-12-2-1-3-13(19)6-12/h4-5,7,10,12-13,19H,1-3,6,9H2/t12-,13?/m0/s1
InChIKeyWOYTXKINJQKCQM-UEWDXFNNSA-N
MW255.32 g/mol
LogP2.46
Rot. Bonds2

About 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile

3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile (PubChem CID 126498763) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile
PubChem CID126498763
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(C[C@H]3CCCC(O)C3)c2c1
InChIInChI=1S/C15H17N3O/c16-8-11-4-5-14-15(7-11)18(10-17-14)9-12-2-1-3-13(19)6-12/h4-5,7,10,12-13,19H,1-3,6,9H2/t12-,13?/m0/s1
InChIKeyWOYTXKINJQKCQM-UEWDXFNNSA-N
XLogP2.46
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile (CID 126498763) is 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(C[C@H]3CCCC(O)C3)c2c1.
What is the InChIKey of 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is WOYTXKINJQKCQM-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H17N3O/c16-8-11-4-5-14-15(7-11)18(10-17-14)9-12-2-1-3-13(19)6-12/h4-5,7,10,12-13,19H,1-3,6,9H2/t12-,13?/m0/s1.
What are the key properties of 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile?
3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-3-hydroxycyclohexyl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 126498763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).