1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile

C15H23N3O — CID 79127087

IUPAC1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2cncn2C(C)C)C1
InChIInChI=1S/C15H23N3O/c1-11(2)18-10-17-8-13(18)14(19)15(9-16)6-4-5-12(3)7-15/h8,10-12,14,19H,4-7H2,1-3H3
InChIKeyLIHJUFKBZWSUQV-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.22
Rot. Bonds3

About 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile

1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 79127087) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID79127087
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2cncn2C(C)C)C1
InChIInChI=1S/C15H23N3O/c1-11(2)18-10-17-8-13(18)14(19)15(9-16)6-4-5-12(3)7-15/h8,10-12,14,19H,4-7H2,1-3H3
InChIKeyLIHJUFKBZWSUQV-UHFFFAOYSA-N
XLogP3.22
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile (CID 79127087) is 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(C(O)c2cncn2C(C)C)C1.
What is the InChIKey of 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is LIHJUFKBZWSUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11(2)18-10-17-8-13(18)14(19)15(9-16)6-4-5-12(3)7-15/h8,10-12,14,19H,4-7H2,1-3H3.
What are the key properties of 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile?
1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 261.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79127087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).