2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile

C10H13NO2 — CID 141092608

IUPAC2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile
SMILESCOC1C=CC=CC1(CC#N)OC
InChIInChI=1S/C10H13NO2/c1-12-9-5-3-4-6-10(9,13-2)7-8-11/h3-6,9H,7H2,1-2H3
InChIKeyVPLLJBKBIYLDNL-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.43
Rot. Bonds3

About 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile

2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile (PubChem CID 141092608) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile
PubChem CID141092608
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile
SMILESCOC1C=CC=CC1(CC#N)OC
InChIInChI=1S/C10H13NO2/c1-12-9-5-3-4-6-10(9,13-2)7-8-11/h3-6,9H,7H2,1-2H3
InChIKeyVPLLJBKBIYLDNL-UHFFFAOYSA-N
XLogP1.43
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile?
The IUPAC name of 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile (CID 141092608) is 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile?
The canonical SMILES for 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile is COC1C=CC=CC1(CC#N)OC.
What is the InChIKey of 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile?
The InChIKey is VPLLJBKBIYLDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-12-9-5-3-4-6-10(9,13-2)7-8-11/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile?
2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile has a molecular weight of 179.22 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)acetonitrile is sourced from PubChem (CID 141092608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).