3-isocyanatohept-1-ene

C8H13NO — CID 88652121

IUPAC3-isocyanatohept-1-ene
SMILESC=CC(CCCC)N=C=O
InChIInChI=1S/C8H13NO/c1-3-5-6-8(4-2)9-7-10/h4,8H,2-3,5-6H2,1H3
InChIKeyLAIBENMOYHSGFO-UHFFFAOYSA-N
MW139.20 g/mol
LogP2.07
Rot. Bonds5

About 3-isocyanatohept-1-ene

3-isocyanatohept-1-ene (PubChem CID 88652121) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-isocyanatohept-1-ene.

Molecular Properties

Compound Name3-isocyanatohept-1-ene
PubChem CID88652121
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-isocyanatohept-1-ene
SMILESC=CC(CCCC)N=C=O
InChIInChI=1S/C8H13NO/c1-3-5-6-8(4-2)9-7-10/h4,8H,2-3,5-6H2,1H3
InChIKeyLAIBENMOYHSGFO-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-isocyanatohex-1-ene
CID 122392573
3-Isocyanatocyclohept-1-ene
CID 14556507
3-Isocyanatocyclohexene
CID 14556508
4-Isocyanatohepta-1,6-diene
CID 14840775
3,4-Diisocyanatohept-1-ene
CID 18755112
5-Isocyanatonon-1-ene
CID 22378186
8-Isocyanatooct-1-ene
CID 22467711
4-Isocyanatooct-1-ene
CID 87122727
3-Isocyanatooct-1-ene
CID 87578132
3-Isocyanatoicos-1-ene
CID 88473180
9-Isocyanatodec-1-ene;isocyanatoethane
CID 88775937
9-Isocyanatodec-1-ene
CID 88775938

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatohept-1-ene?
The IUPAC name of 3-isocyanatohept-1-ene (CID 88652121) is 3-isocyanatohept-1-ene.
What is the SMILES notation for 3-isocyanatohept-1-ene?
The canonical SMILES for 3-isocyanatohept-1-ene is C=CC(CCCC)N=C=O.
What is the InChIKey of 3-isocyanatohept-1-ene?
The InChIKey is LAIBENMOYHSGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-5-6-8(4-2)9-7-10/h4,8H,2-3,5-6H2,1H3.
What are the key properties of 3-isocyanatohept-1-ene?
3-isocyanatohept-1-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 3-isocyanatohept-1-ene is sourced from PubChem (CID 88652121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).