3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid

C17H19NO2 — CID 70454004

IUPAC3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid
SMILESC=Cc1c(C)cccc1C=CC#N.CC=C(C)C(=O)O
InChIInChI=1S/C12H11N.C5H8O2/c1-3-12-10(2)6-4-7-11(12)8-5-9-13;1-3-4(2)5(6)7/h3-8H,1H2,2H3;3H,1-2H3,(H,6,7)
InChIKeyLJXQCMNHMZVMSA-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.21
Rot. Bonds3

About 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid

3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid (PubChem CID 70454004) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid
PubChem CID70454004
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid
SMILESC=Cc1c(C)cccc1C=CC#N.CC=C(C)C(=O)O
InChIInChI=1S/C12H11N.C5H8O2/c1-3-12-10(2)6-4-7-11(12)8-5-9-13;1-3-4(2)5(6)7/h3-8H,1H2,2H3;3H,1-2H3,(H,6,7)
InChIKeyLJXQCMNHMZVMSA-UHFFFAOYSA-N
XLogP4.21
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid?
The IUPAC name of 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid (CID 70454004) is 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid.
What is the SMILES notation for 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid?
The canonical SMILES for 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid is C=Cc1c(C)cccc1C=CC#N.CC=C(C)C(=O)O.
What is the InChIKey of 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid?
The InChIKey is LJXQCMNHMZVMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C5H8O2/c1-3-12-10(2)6-4-7-11(12)8-5-9-13;1-3-4(2)5(6)7/h3-8H,1H2,2H3;3H,1-2H3,(H,6,7).
What are the key properties of 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid?
3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid has a molecular weight of 269.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid is sourced from PubChem (CID 70454004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).