3-(3-methoxy-4-methylphenyl)prop-2-enenitrile

C11H11NO — CID 68959012

IUPAC3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1C
InChIInChI=1S/C11H11NO/c1-9-5-6-10(4-3-7-12)8-11(9)13-2/h3-6,8H,1-2H3
InChIKeyFDZVEMSYVDBSFM-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.54
Rot. Bonds2

About 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile

3-(3-methoxy-4-methylphenyl)prop-2-enenitrile (PubChem CID 68959012) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
PubChem CID68959012
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1C
InChIInChI=1S/C11H11NO/c1-9-5-6-10(4-3-7-12)8-11(9)13-2/h3-6,8H,1-2H3
InChIKeyFDZVEMSYVDBSFM-UHFFFAOYSA-N
XLogP2.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
CID 76560017
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724
(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
CID 142143871
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19226532
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
2-methoxy-1-methyl-4-[(E)-3-methylpent-1-enyl]benzene
CID 178114077
4-(2-cyanoethenyl)-2-methylbenzonitrile
CID 169483493

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile (CID 68959012) is 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile is COc1cc(C=CC#N)ccc1C.
What is the InChIKey of 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile?
The InChIKey is FDZVEMSYVDBSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-9-5-6-10(4-3-7-12)8-11(9)13-2/h3-6,8H,1-2H3.
What are the key properties of 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile?
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile has a molecular weight of 173.21 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 68959012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).