4-methoxy-3-methylpent-2-enenitrile

C7H11NO — CID 104865205

IUPAC4-methoxy-3-methylpent-2-enenitrile
SMILESCOC(C)C(C)=CC#N
InChIInChI=1S/C7H11NO/c1-6(4-5-8)7(2)9-3/h4,7H,1-3H3
InChIKeyDWPPERWWQOUJHU-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.49
Rot. Bonds2

About 4-methoxy-3-methylpent-2-enenitrile

4-methoxy-3-methylpent-2-enenitrile (PubChem CID 104865205) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-methoxy-3-methylpent-2-enenitrile.

Molecular Properties

Compound Name4-methoxy-3-methylpent-2-enenitrile
PubChem CID104865205
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name4-methoxy-3-methylpent-2-enenitrile
SMILESCOC(C)C(C)=CC#N
InChIInChI=1S/C7H11NO/c1-6(4-5-8)7(2)9-3/h4,7H,1-3H3
InChIKeyDWPPERWWQOUJHU-UHFFFAOYSA-N
XLogP1.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-methylpent-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

(E)-3,4-dimethylpent-2-enenitrile
CID 13096538
(Z)-5,5-dimethoxy-3-methylpent-2-enenitrile
CID 101226032
1-cyanoprop-1-en-2-yl acetate
CID 71379266
4-methoxy-3-methylpent-2-en-1-amine
CID 104865208
3-methylbut-2-enenitrile
CID 178069797
5-methoxy-4-methylhex-3-en-1-ol
CID 91271839
(E)-1-tert-butylsulfanyl-3-methoxy-2-methylbut-1-ene
CID 13197527
1-cyanoethyl methyl carbonate
CID 87981659
6-oxo-3-propan-2-ylhept-2-enenitrile
CID 3704659
(E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile
CID 58973047
(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid
CID 174676083
2,3-dimethylhex-3-enedinitrile
CID 54127231

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methylpent-2-enenitrile?
The IUPAC name of 4-methoxy-3-methylpent-2-enenitrile (CID 104865205) is 4-methoxy-3-methylpent-2-enenitrile.
What is the SMILES notation for 4-methoxy-3-methylpent-2-enenitrile?
The canonical SMILES for 4-methoxy-3-methylpent-2-enenitrile is COC(C)C(C)=CC#N.
What is the InChIKey of 4-methoxy-3-methylpent-2-enenitrile?
The InChIKey is DWPPERWWQOUJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(4-5-8)7(2)9-3/h4,7H,1-3H3.
What are the key properties of 4-methoxy-3-methylpent-2-enenitrile?
4-methoxy-3-methylpent-2-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylpent-2-enenitrile is sourced from PubChem (CID 104865205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).