6-isocyanohex-1-ene

C7H11N — CID 15845813

IUPAC6-isocyanohex-1-ene
SMILES[C-]#[N+]CCCCC=C
InChIInChI=1S/C7H11N/c1-3-4-5-6-7-8-2/h3H,1,4-7H2
InChIKeyBDKJLEFXRYMDQP-UHFFFAOYSA-N
MW109.17 g/mol
LogP2.26
Rot. Bonds4

About 6-isocyanohex-1-ene

6-isocyanohex-1-ene (PubChem CID 15845813) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 6-isocyanohex-1-ene.

Molecular Properties

Compound Name6-isocyanohex-1-ene
PubChem CID15845813
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name6-isocyanohex-1-ene
SMILES[C-]#[N+]CCCCC=C
InChIInChI=1S/C7H11N/c1-3-4-5-6-7-8-2/h3H,1,4-7H2
InChIKeyBDKJLEFXRYMDQP-UHFFFAOYSA-N
XLogP2.26
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-isocyanohex-1-ene?
The IUPAC name of 6-isocyanohex-1-ene (CID 15845813) is 6-isocyanohex-1-ene.
What is the SMILES notation for 6-isocyanohex-1-ene?
The canonical SMILES for 6-isocyanohex-1-ene is [C-]#[N+]CCCCC=C.
What is the InChIKey of 6-isocyanohex-1-ene?
The InChIKey is BDKJLEFXRYMDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N/c1-3-4-5-6-7-8-2/h3H,1,4-7H2.
What are the key properties of 6-isocyanohex-1-ene?
6-isocyanohex-1-ene has a molecular weight of 109.17 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanohex-1-ene is sourced from PubChem (CID 15845813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).