4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile

C14H15N3O — CID 123952783

IUPAC4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile
SMILESCc1c(C#N)ccc2[nH]c(C3CCCCO3)nc12
InChIInChI=1S/C14H15N3O/c1-9-10(8-15)5-6-11-13(9)17-14(16-11)12-4-2-3-7-18-12/h5-6,12H,2-4,7H2,1H3,(H,16,17)
InChIKeyMKNDMYJGHBPBFS-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.98
Rot. Bonds1

About 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile

4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile (PubChem CID 123952783) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile
PubChem CID123952783
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile
SMILESCc1c(C#N)ccc2[nH]c(C3CCCCO3)nc12
InChIInChI=1S/C14H15N3O/c1-9-10(8-15)5-6-11-13(9)17-14(16-11)12-4-2-3-7-18-12/h5-6,12H,2-4,7H2,1H3,(H,16,17)
InChIKeyMKNDMYJGHBPBFS-UHFFFAOYSA-N
XLogP2.98
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol
CID 3160407
Mls000756324
CID 294846
3H-benzo[e]benzimidazol-2-ylmethanol
CID 345770
(5-methyl-1H-1,3-benzodiazol-2-yl)methanol
CID 679482
2-(5-(2-(Trifluoromethyl)phenyl)-1H-benzimidazol-2-yl)-1-oxa-3-azaspiro[4.5]dec-2-ene
CID 45275648
2-(5-(2-(Trifluoromethyl)phenyl)-1H-benzo[d]imidazol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-ene
CID 45275649
(E)-2-[2-(tetrahydro-pyran-4-yl)-vinyl]-5-(2-trifluoromethyl-phenyl)-1H-benzimidazole
CID 49804976
(E)-2-[2-(4-Methyl-tetrahydro-pyran-4-yl)-vinyl]-5-(2-trifluoromethyl-phenyl)-1H-benzimidazole
CID 49805357
4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile
CID 71660502
4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-3-fluorobenzonitrile
CID 71666608
(1R,2R)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methoxypropan-1-amine
CID 71666750
(1H-Naphtho[2,3-d]imidazol-2-yl)methanol
CID 345769

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile (CID 123952783) is 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile is Cc1c(C#N)ccc2[nH]c(C3CCCCO3)nc12.
What is the InChIKey of 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile?
The InChIKey is MKNDMYJGHBPBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-9-10(8-15)5-6-11-13(9)17-14(16-11)12-4-2-3-7-18-12/h5-6,12H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile?
4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 123952783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).