5-isocyano-2-methylhex-2-ene

C8H13N — CID 59350173

IUPAC5-isocyano-2-methylhex-2-ene
SMILES[C-]#[N+]C(C)CC=C(C)C
InChIInChI=1S/C8H13N/c1-7(2)5-6-8(3)9-4/h5,8H,6H2,1-3H3
InChIKeyIPKKEQOCUIKRSX-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.65
Rot. Bonds2

About 5-isocyano-2-methylhex-2-ene

5-isocyano-2-methylhex-2-ene (PubChem CID 59350173) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 5-isocyano-2-methylhex-2-ene.

Molecular Properties

Compound Name5-isocyano-2-methylhex-2-ene
PubChem CID59350173
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name5-isocyano-2-methylhex-2-ene
SMILES[C-]#[N+]C(C)CC=C(C)C
InChIInChI=1S/C8H13N/c1-7(2)5-6-8(3)9-4/h5,8H,6H2,1-3H3
InChIKeyIPKKEQOCUIKRSX-UHFFFAOYSA-N
XLogP2.65
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.65
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 5-isocyano-2-methylhex-2-ene?
The IUPAC name of 5-isocyano-2-methylhex-2-ene (CID 59350173) is 5-isocyano-2-methylhex-2-ene.
What is the SMILES notation for 5-isocyano-2-methylhex-2-ene?
The canonical SMILES for 5-isocyano-2-methylhex-2-ene is [C-]#[N+]C(C)CC=C(C)C.
What is the InChIKey of 5-isocyano-2-methylhex-2-ene?
The InChIKey is IPKKEQOCUIKRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-7(2)5-6-8(3)9-4/h5,8H,6H2,1-3H3.
What are the key properties of 5-isocyano-2-methylhex-2-ene?
5-isocyano-2-methylhex-2-ene has a molecular weight of 123.20 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-methylhex-2-ene is sourced from PubChem (CID 59350173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).