ethene;3-methyl-5-prop-2-enylbenzonitrile

C13H15N — CID 142401285

IUPACethene;3-methyl-5-prop-2-enylbenzonitrile
SMILESC=C.C=CCc1cc(C)cc(C#N)c1
InChIInChI=1S/C11H11N.C2H4/c1-3-4-10-5-9(2)6-11(7-10)8-12;1-2/h3,5-7H,1,4H2,2H3;1-2H2
InChIKeyNVYUOXCHFQNKKE-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.40
Rot. Bonds2

About ethene;3-methyl-5-prop-2-enylbenzonitrile

ethene;3-methyl-5-prop-2-enylbenzonitrile (PubChem CID 142401285) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is ethene;3-methyl-5-prop-2-enylbenzonitrile.

Molecular Properties

Compound Nameethene;3-methyl-5-prop-2-enylbenzonitrile
PubChem CID142401285
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Nameethene;3-methyl-5-prop-2-enylbenzonitrile
SMILESC=C.C=CCc1cc(C)cc(C#N)c1
InChIInChI=1S/C11H11N.C2H4/c1-3-4-10-5-9(2)6-11(7-10)8-12;1-2/h3,5-7H,1,4H2,2H3;1-2H2
InChIKeyNVYUOXCHFQNKKE-UHFFFAOYSA-N
XLogP3.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;3-methyl-5-prop-2-enylbenzonitrile?
The IUPAC name of ethene;3-methyl-5-prop-2-enylbenzonitrile (CID 142401285) is ethene;3-methyl-5-prop-2-enylbenzonitrile.
What is the SMILES notation for ethene;3-methyl-5-prop-2-enylbenzonitrile?
The canonical SMILES for ethene;3-methyl-5-prop-2-enylbenzonitrile is C=C.C=CCc1cc(C)cc(C#N)c1.
What is the InChIKey of ethene;3-methyl-5-prop-2-enylbenzonitrile?
The InChIKey is NVYUOXCHFQNKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N.C2H4/c1-3-4-10-5-9(2)6-11(7-10)8-12;1-2/h3,5-7H,1,4H2,2H3;1-2H2.
What are the key properties of ethene;3-methyl-5-prop-2-enylbenzonitrile?
ethene;3-methyl-5-prop-2-enylbenzonitrile has a molecular weight of 185.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-methyl-5-prop-2-enylbenzonitrile is sourced from PubChem (CID 142401285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).