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

C9H11NO — CID 89168074

IUPAC2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
SMILESCOC1C=CC(CC#N)=CC1
InChIInChI=1S/C9H11NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-4,9H,5-6H2,1H3
InChIKeyBMGWLBAAIGYFTP-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.80
Rot. Bonds2

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

2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile (PubChem CID 89168074) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
PubChem CID89168074
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
SMILESCOC1C=CC(CC#N)=CC1
InChIInChI=1S/C9H11NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-4,9H,5-6H2,1H3
InChIKeyBMGWLBAAIGYFTP-UHFFFAOYSA-N
XLogP1.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
The IUPAC name of 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile (CID 89168074) is 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
The canonical SMILES for 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile is COC1C=CC(CC#N)=CC1.
What is the InChIKey of 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
The InChIKey is BMGWLBAAIGYFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-4,9H,5-6H2,1H3.
What are the key properties of 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile is sourced from PubChem (CID 89168074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).