2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile

C15H21NO2 — CID 151305457

IUPAC2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile
SMILESCOC1(C2(O)CCCCC2)C=CC(CC#N)=CC1
InChIInChI=1S/C15H21NO2/c1-18-15(14(17)8-3-2-4-9-14)10-5-13(6-11-15)7-12-16/h5-6,10,17H,2-4,7-9,11H2,1H3
InChIKeyODHORYCRJPRFJD-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.87
Rot. Bonds3

About 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile

2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile (PubChem CID 151305457) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile
PubChem CID151305457
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile
SMILESCOC1(C2(O)CCCCC2)C=CC(CC#N)=CC1
InChIInChI=1S/C15H21NO2/c1-18-15(14(17)8-3-2-4-9-14)10-5-13(6-11-15)7-12-16/h5-6,10,17H,2-4,7-9,11H2,1H3
InChIKeyODHORYCRJPRFJD-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 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile?
The IUPAC name of 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile (CID 151305457) is 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile is COC1(C2(O)CCCCC2)C=CC(CC#N)=CC1.
What is the InChIKey of 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile?
The InChIKey is ODHORYCRJPRFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-15(14(17)8-3-2-4-9-14)10-5-13(6-11-15)7-12-16/h5-6,10,17H,2-4,7-9,11H2,1H3.
What are the key properties of 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile?
2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile 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 2-[4-(1-hydroxycyclohexyl)-4-methoxycyclohexa-1,5-dien-1-yl]acetonitrile is sourced from PubChem (CID 151305457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).