7-isocyanatohept-2-ene

C8H13NO — CID 139776963

IUPAC7-isocyanatohept-2-ene
SMILESCC=CCCCCN=C=O
InChIInChI=1S/C8H13NO/c1-2-3-4-5-6-7-9-8-10/h2-3H,4-7H2,1H3
InChIKeyUDGNRWUDQZWCJH-UHFFFAOYSA-N
MW139.20 g/mol
LogP2.07
Rot. Bonds5

About 7-isocyanatohept-2-ene

7-isocyanatohept-2-ene (PubChem CID 139776963) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 7-isocyanatohept-2-ene.

Molecular Properties

Compound Name7-isocyanatohept-2-ene
PubChem CID139776963
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name7-isocyanatohept-2-ene
SMILESCC=CCCCCN=C=O
InChIInChI=1S/C8H13NO/c1-2-3-4-5-6-7-9-8-10/h2-3H,4-7H2,1H3
InChIKeyUDGNRWUDQZWCJH-UHFFFAOYSA-N
XLogP2.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-ene?
The IUPAC name of 7-isocyanatohept-2-ene (CID 139776963) is 7-isocyanatohept-2-ene.
What is the SMILES notation for 7-isocyanatohept-2-ene?
The canonical SMILES for 7-isocyanatohept-2-ene is CC=CCCCCN=C=O.
What is the InChIKey of 7-isocyanatohept-2-ene?
The InChIKey is UDGNRWUDQZWCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-3-4-5-6-7-9-8-10/h2-3H,4-7H2,1H3.
What are the key properties of 7-isocyanatohept-2-ene?
7-isocyanatohept-2-ene has a molecular weight of 139.20 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanatohept-2-ene is sourced from PubChem (CID 139776963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).