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

C15H21NO2 — CID 143207451

IUPAC2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
SMILESCOC1C=CC(C(C#N)C2(O)CCCCC2)=CC1
InChIInChI=1S/C15H21NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-7,13-14,17H,2-4,8-10H2,1H3
InChIKeyVNYYVXXBHSNKPK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.72
Rot. Bonds3

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

2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile (PubChem CID 143207451) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
PubChem CID143207451
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
SMILESCOC1C=CC(C(C#N)C2(O)CCCCC2)=CC1
InChIInChI=1S/C15H21NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-7,13-14,17H,2-4,8-10H2,1H3
InChIKeyVNYYVXXBHSNKPK-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
The IUPAC name of 2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile (CID 143207451) is 2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile is COC1C=CC(C(C#N)C2(O)CCCCC2)=CC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
The InChIKey is VNYYVXXBHSNKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-7,13-14,17H,2-4,8-10H2,1H3.
What are the key properties of 2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile has a molecular weight of 247.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile is sourced from PubChem (CID 143207451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).