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

C14H21N3O — CID 79126910

IUPAC1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
SMILESCCn1cncc1C(O)C1(C#N)CCC(C)CC1
InChIInChI=1S/C14H21N3O/c1-3-17-10-16-8-12(17)13(18)14(9-15)6-4-11(2)5-7-14/h8,10-11,13,18H,3-7H2,1-2H3
InChIKeyNRRRDQNSAAWKOH-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.66
Rot. Bonds3

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

1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 79126910) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID79126910
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
SMILESCCn1cncc1C(O)C1(C#N)CCC(C)CC1
InChIInChI=1S/C14H21N3O/c1-3-17-10-16-8-12(17)13(18)14(9-15)6-4-11(2)5-7-14/h8,10-11,13,18H,3-7H2,1-2H3
InChIKeyNRRRDQNSAAWKOH-UHFFFAOYSA-N
XLogP2.66
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile (CID 79126910) is 1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile is CCn1cncc1C(O)C1(C#N)CCC(C)CC1.
What is the InChIKey of 1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is NRRRDQNSAAWKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-17-10-16-8-12(17)13(18)14(9-15)6-4-11(2)5-7-14/h8,10-11,13,18H,3-7H2,1-2H3.
What are the key properties of 1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile?
1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylimidazol-4-yl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79126910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).