7-isocyanatohept-1-ene;5-isocyanatopent-1-ene

C14H22N2O2 — CID 175414166

IUPAC7-isocyanatohept-1-ene;5-isocyanatopent-1-ene
SMILESC=CCCCCCN=C=O.C=CCCCN=C=O
InChIInChI=1S/C8H13NO.C6H9NO/c1-2-3-4-5-6-7-9-8-10;1-2-3-4-5-7-6-8/h2H,1,3-7H2;2H,1,3-5H2
InChIKeyDKJJUERFJMOHBN-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.36
Rot. Bonds10

About 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene

7-isocyanatohept-1-ene;5-isocyanatopent-1-ene (PubChem CID 175414166) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene.

Molecular Properties

Compound Name7-isocyanatohept-1-ene;5-isocyanatopent-1-ene
PubChem CID175414166
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name7-isocyanatohept-1-ene;5-isocyanatopent-1-ene
SMILESC=CCCCCCN=C=O.C=CCCCN=C=O
InChIInChI=1S/C8H13NO.C6H9NO/c1-2-3-4-5-6-7-9-8-10;1-2-3-4-5-7-6-8/h2H,1,3-7H2;2H,1,3-5H2
InChIKeyDKJJUERFJMOHBN-UHFFFAOYSA-N
XLogP3.36
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene?
The IUPAC name of 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene (CID 175414166) is 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene.
What is the SMILES notation for 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene?
The canonical SMILES for 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene is C=CCCCCCN=C=O.C=CCCCN=C=O.
What is the InChIKey of 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene?
The InChIKey is DKJJUERFJMOHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C6H9NO/c1-2-3-4-5-6-7-9-8-10;1-2-3-4-5-7-6-8/h2H,1,3-7H2;2H,1,3-5H2.
What are the key properties of 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene?
7-isocyanatohept-1-ene;5-isocyanatopent-1-ene has a molecular weight of 250.34 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanatohept-1-ene;5-isocyanatopent-1-ene is sourced from PubChem (CID 175414166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).