[(E)-4-isocyano-4-methylpent-1-enyl]benzene

C13H15N — CID 58555273

IUPAC[(E)-4-isocyano-4-methylpent-1-enyl]benzene
SMILES[C-]#[N+]C(C)(C)C/C=C/c1ccccc1
InChIInChI=1S/C13H15N/c1-13(2,14-3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-2H3/b10-7+
InChIKeyZSTCOAVZZARJKL-JXMROGBWSA-N
MW185.27 g/mol
LogP3.79
Rot. Bonds3

About [(E)-4-isocyano-4-methylpent-1-enyl]benzene

[(E)-4-isocyano-4-methylpent-1-enyl]benzene (PubChem CID 58555273) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is [(E)-4-isocyano-4-methylpent-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-4-isocyano-4-methylpent-1-enyl]benzene
PubChem CID58555273
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name[(E)-4-isocyano-4-methylpent-1-enyl]benzene
SMILES[C-]#[N+]C(C)(C)C/C=C/c1ccccc1
InChIInChI=1S/C13H15N/c1-13(2,14-3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-2H3/b10-7+
InChIKeyZSTCOAVZZARJKL-JXMROGBWSA-N
XLogP3.79
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-isocyano-4-methylpent-1-enyl]benzene?
The IUPAC name of [(E)-4-isocyano-4-methylpent-1-enyl]benzene (CID 58555273) is [(E)-4-isocyano-4-methylpent-1-enyl]benzene.
What is the SMILES notation for [(E)-4-isocyano-4-methylpent-1-enyl]benzene?
The canonical SMILES for [(E)-4-isocyano-4-methylpent-1-enyl]benzene is [C-]#[N+]C(C)(C)C/C=C/c1ccccc1.
What is the InChIKey of [(E)-4-isocyano-4-methylpent-1-enyl]benzene?
The InChIKey is ZSTCOAVZZARJKL-JXMROGBWSA-N. The full InChI is InChI=1S/C13H15N/c1-13(2,14-3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-2H3/b10-7+.
What are the key properties of [(E)-4-isocyano-4-methylpent-1-enyl]benzene?
[(E)-4-isocyano-4-methylpent-1-enyl]benzene has a molecular weight of 185.27 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-isocyano-4-methylpent-1-enyl]benzene is sourced from PubChem (CID 58555273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).