4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile

C15H21NO2 — CID 150801519

IUPAC4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC(CC2(O)CCCCC2)=CC1
InChIInChI=1S/C15H21NO2/c1-18-15(12-16)9-5-13(6-10-15)11-14(17)7-3-2-4-8-14/h5-6,9,17H,2-4,7-8,10-11H2,1H3
InChIKeyKFYRZDCTKBJZLF-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.87
Rot. Bonds3

About 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile

4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 150801519) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID150801519
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC(CC2(O)CCCCC2)=CC1
InChIInChI=1S/C15H21NO2/c1-18-15(12-16)9-5-13(6-10-15)11-14(17)7-3-2-4-8-14/h5-6,9,17H,2-4,7-8,10-11H2,1H3
InChIKeyKFYRZDCTKBJZLF-UHFFFAOYSA-N
XLogP2.87
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile (CID 150801519) is 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile is COC1(C#N)C=CC(CC2(O)CCCCC2)=CC1.
What is the InChIKey of 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is KFYRZDCTKBJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-15(12-16)9-5-13(6-10-15)11-14(17)7-3-2-4-8-14/h5-6,9,17H,2-4,7-8,10-11H2,1H3.
What are the key properties of 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycyclohexyl)methyl]-1-methoxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 150801519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).