(3E)-7-isocyanohepta-1,3-diene

C8H11N — CID 11579121

IUPAC(3E)-7-isocyanohepta-1,3-diene
SMILES[C-]#[N+]CCC/C=C/C=C
InChIInChI=1S/C8H11N/c1-3-4-5-6-7-8-9-2/h3-5H,1,6-8H2/b5-4+
InChIKeyIWYKAMKEJRTVAT-SNAWJCMRSA-N
MW121.18 g/mol
LogP2.43
Rot. Bonds4

About (3E)-7-isocyanohepta-1,3-diene

(3E)-7-isocyanohepta-1,3-diene (PubChem CID 11579121) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is (3E)-7-isocyanohepta-1,3-diene.

Molecular Properties

Compound Name(3E)-7-isocyanohepta-1,3-diene
PubChem CID11579121
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name(3E)-7-isocyanohepta-1,3-diene
SMILES[C-]#[N+]CCC/C=C/C=C
InChIInChI=1S/C8H11N/c1-3-4-5-6-7-8-9-2/h3-5H,1,6-8H2/b5-4+
InChIKeyIWYKAMKEJRTVAT-SNAWJCMRSA-N
XLogP2.43
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.43
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-7-isocyanohepta-1,3-diene?
The IUPAC name of (3E)-7-isocyanohepta-1,3-diene (CID 11579121) is (3E)-7-isocyanohepta-1,3-diene.
What is the SMILES notation for (3E)-7-isocyanohepta-1,3-diene?
The canonical SMILES for (3E)-7-isocyanohepta-1,3-diene is [C-]#[N+]CCC/C=C/C=C.
What is the InChIKey of (3E)-7-isocyanohepta-1,3-diene?
The InChIKey is IWYKAMKEJRTVAT-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H11N/c1-3-4-5-6-7-8-9-2/h3-5H,1,6-8H2/b5-4+.
What are the key properties of (3E)-7-isocyanohepta-1,3-diene?
(3E)-7-isocyanohepta-1,3-diene has a molecular weight of 121.18 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-isocyanohepta-1,3-diene is sourced from PubChem (CID 11579121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).