1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile

C15H21N3O — CID 79129018

IUPAC1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2cncn2C2CC2)C1
InChIInChI=1S/C15H21N3O/c1-11-3-2-6-15(7-11,9-16)14(19)13-8-17-10-18(13)12-4-5-12/h8,10-12,14,19H,2-7H2,1H3
InChIKeyIJRJREDNQSCQJZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.97
Rot. Bonds3

About 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile

1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 79129018) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID79129018
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2cncn2C2CC2)C1
InChIInChI=1S/C15H21N3O/c1-11-3-2-6-15(7-11,9-16)14(19)13-8-17-10-18(13)12-4-5-12/h8,10-12,14,19H,2-7H2,1H3
InChIKeyIJRJREDNQSCQJZ-UHFFFAOYSA-N
XLogP2.97
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79127804
1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79127087
3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile
CID 79128099
2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile
CID 79124743
1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79126910
1-[hydroxy-(3-propylimidazol-4-yl)methyl]cycloheptane-1-carbonitrile
CID 79126912
1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
CID 79136737
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136557
1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79132331
1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79125304
1-[hydroxy-[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-methylcyclohexane-1-carbonitrile
CID 79136813

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile (CID 79129018) is 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(C(O)c2cncn2C2CC2)C1.
What is the InChIKey of 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is IJRJREDNQSCQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-3-2-6-15(7-11,9-16)14(19)13-8-17-10-18(13)12-4-5-12/h8,10-12,14,19H,2-7H2,1H3.
What are the key properties of 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).