2-but-3-enoxy-5-methylbenzonitrile

C12H13NO — CID 107928129

IUPAC2-but-3-enoxy-5-methylbenzonitrile
SMILESC=CCCOc1ccc(C)cc1C#N
InChIInChI=1S/C12H13NO/c1-3-4-7-14-12-6-5-10(2)8-11(12)9-13/h3,5-6,8H,1,4,7H2,2H3
InChIKeyMLCUGEJOBUSTKR-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.82
Rot. Bonds4

About 2-but-3-enoxy-5-methylbenzonitrile

2-but-3-enoxy-5-methylbenzonitrile (PubChem CID 107928129) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-but-3-enoxy-5-methylbenzonitrile.

Molecular Properties

Compound Name2-but-3-enoxy-5-methylbenzonitrile
PubChem CID107928129
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-but-3-enoxy-5-methylbenzonitrile
SMILESC=CCCOc1ccc(C)cc1C#N
InChIInChI=1S/C12H13NO/c1-3-4-7-14-12-6-5-10(2)8-11(12)9-13/h3,5-6,8H,1,4,7H2,2H3
InChIKeyMLCUGEJOBUSTKR-UHFFFAOYSA-N
XLogP2.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-5-methylbenzonitrile?
The IUPAC name of 2-but-3-enoxy-5-methylbenzonitrile (CID 107928129) is 2-but-3-enoxy-5-methylbenzonitrile.
What is the SMILES notation for 2-but-3-enoxy-5-methylbenzonitrile?
The canonical SMILES for 2-but-3-enoxy-5-methylbenzonitrile is C=CCCOc1ccc(C)cc1C#N.
What is the InChIKey of 2-but-3-enoxy-5-methylbenzonitrile?
The InChIKey is MLCUGEJOBUSTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-4-7-14-12-6-5-10(2)8-11(12)9-13/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of 2-but-3-enoxy-5-methylbenzonitrile?
2-but-3-enoxy-5-methylbenzonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-5-methylbenzonitrile is sourced from PubChem (CID 107928129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).