6-isocyano-2-methylhept-2-ene

C9H15N — CID 123893335

IUPAC6-isocyano-2-methylhept-2-ene
SMILES[C-]#[N+]C(C)CCC=C(C)C
InChIInChI=1S/C9H15N/c1-8(2)6-5-7-9(3)10-4/h6,9H,5,7H2,1-3H3
InChIKeyVWJIBHTYYBEXQI-UHFFFAOYSA-N
MW137.23 g/mol
LogP3.04
Rot. Bonds3

About 6-isocyano-2-methylhept-2-ene

6-isocyano-2-methylhept-2-ene (PubChem CID 123893335) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 6-isocyano-2-methylhept-2-ene.

Molecular Properties

Compound Name6-isocyano-2-methylhept-2-ene
PubChem CID123893335
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name6-isocyano-2-methylhept-2-ene
SMILES[C-]#[N+]C(C)CCC=C(C)C
InChIInChI=1S/C9H15N/c1-8(2)6-5-7-9(3)10-4/h6,9H,5,7H2,1-3H3
InChIKeyVWJIBHTYYBEXQI-UHFFFAOYSA-N
XLogP3.04
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2-methylhept-2-ene?
The IUPAC name of 6-isocyano-2-methylhept-2-ene (CID 123893335) is 6-isocyano-2-methylhept-2-ene.
What is the SMILES notation for 6-isocyano-2-methylhept-2-ene?
The canonical SMILES for 6-isocyano-2-methylhept-2-ene is [C-]#[N+]C(C)CCC=C(C)C.
What is the InChIKey of 6-isocyano-2-methylhept-2-ene?
The InChIKey is VWJIBHTYYBEXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-8(2)6-5-7-9(3)10-4/h6,9H,5,7H2,1-3H3.
What are the key properties of 6-isocyano-2-methylhept-2-ene?
6-isocyano-2-methylhept-2-ene has a molecular weight of 137.23 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2-methylhept-2-ene is sourced from PubChem (CID 123893335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).