4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile

C14H15N — CID 144517363

IUPAC4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile
SMILESC=C(/C=C\c1cc(C#N)ccc1C)CC
InChIInChI=1S/C14H15N/c1-4-11(2)5-8-14-9-13(10-15)7-6-12(14)3/h5-9H,2,4H2,1,3H3/b8-5-
InChIKeyNHJRVTSPNCIICN-YVMONPNESA-N
MW197.28 g/mol
LogP3.85
Rot. Bonds3

About 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile

4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile (PubChem CID 144517363) has the molecular formula C14H15N and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile
PubChem CID144517363
Molecular FormulaC14H15N
Molecular Weight197.28 g/mol
Exact Mass197.12
IUPAC Name4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile
SMILESC=C(/C=C\c1cc(C#N)ccc1C)CC
InChIInChI=1S/C14H15N/c1-4-11(2)5-8-14-9-13(10-15)7-6-12(14)3/h5-9H,2,4H2,1,3H3/b8-5-
InChIKeyNHJRVTSPNCIICN-YVMONPNESA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile?
The IUPAC name of 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile (CID 144517363) is 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile?
The canonical SMILES for 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile is C=C(/C=C\c1cc(C#N)ccc1C)CC.
What is the InChIKey of 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile?
The InChIKey is NHJRVTSPNCIICN-YVMONPNESA-N. The full InChI is InChI=1S/C14H15N/c1-4-11(2)5-8-14-9-13(10-15)7-6-12(14)3/h5-9H,2,4H2,1,3H3/b8-5-.
What are the key properties of 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile?
4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile has a molecular weight of 197.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile is sourced from PubChem (CID 144517363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).