4-(2-isocyanoethyl)hepta-1,6-diene

C10H15N — CID 141112511

IUPAC4-(2-isocyanoethyl)hepta-1,6-diene
SMILES[C-]#[N+]CCC(CC=C)CC=C
InChIInChI=1S/C10H15N/c1-4-6-10(7-5-2)8-9-11-3/h4-5,10H,1-2,6-9H2
InChIKeyQEUFEGCGXOPYEI-UHFFFAOYSA-N
MW149.24 g/mol
LogP3.06
Rot. Bonds6

About 4-(2-isocyanoethyl)hepta-1,6-diene

4-(2-isocyanoethyl)hepta-1,6-diene (PubChem CID 141112511) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 4-(2-isocyanoethyl)hepta-1,6-diene.

Molecular Properties

Compound Name4-(2-isocyanoethyl)hepta-1,6-diene
PubChem CID141112511
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name4-(2-isocyanoethyl)hepta-1,6-diene
SMILES[C-]#[N+]CCC(CC=C)CC=C
InChIInChI=1S/C10H15N/c1-4-6-10(7-5-2)8-9-11-3/h4-5,10H,1-2,6-9H2
InChIKeyQEUFEGCGXOPYEI-UHFFFAOYSA-N
XLogP3.06
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 53.06
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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Related Compounds

5-Isocyano-4-(isocyanomethyl)pent-1-ene
CID 87106686
N-(3-methylhex-5-enyl)methanimine
CID 123500890
N-(4-methylhex-5-enyl)acetonitrilium
CID 163432754
(2-Ethenylcyclopropyl)methyl-methylidyneazanium
CID 163459319
4-(Isocyanomethyl)-4-prop-2-enylhepta-1,6-diene
CID 164754123

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanoethyl)hepta-1,6-diene?
The IUPAC name of 4-(2-isocyanoethyl)hepta-1,6-diene (CID 141112511) is 4-(2-isocyanoethyl)hepta-1,6-diene.
What is the SMILES notation for 4-(2-isocyanoethyl)hepta-1,6-diene?
The canonical SMILES for 4-(2-isocyanoethyl)hepta-1,6-diene is [C-]#[N+]CCC(CC=C)CC=C.
What is the InChIKey of 4-(2-isocyanoethyl)hepta-1,6-diene?
The InChIKey is QEUFEGCGXOPYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-4-6-10(7-5-2)8-9-11-3/h4-5,10H,1-2,6-9H2.
What are the key properties of 4-(2-isocyanoethyl)hepta-1,6-diene?
4-(2-isocyanoethyl)hepta-1,6-diene has a molecular weight of 149.24 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanoethyl)hepta-1,6-diene is sourced from PubChem (CID 141112511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).