diisocyanatomethane;hex-1-ene

C9H14N2O2 — CID 162078124

IUPACdiisocyanatomethane;hex-1-ene
SMILESC=CCCCC.O=C=NCN=C=O
InChIInChI=1S/C6H12.C3H2N2O2/c1-3-5-6-4-2;6-2-4-1-5-3-7/h3H,1,4-6H2,2H3;1H2
InChIKeyZBZBIUAFLQPECG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.98
Rot. Bonds5

About diisocyanatomethane;hex-1-ene

diisocyanatomethane;hex-1-ene (PubChem CID 162078124) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is diisocyanatomethane;hex-1-ene.

Molecular Properties

Compound Namediisocyanatomethane;hex-1-ene
PubChem CID162078124
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namediisocyanatomethane;hex-1-ene
SMILESC=CCCCC.O=C=NCN=C=O
InChIInChI=1S/C6H12.C3H2N2O2/c1-3-5-6-4-2;6-2-4-1-5-3-7/h3H,1,4-6H2,2H3;1H2
InChIKeyZBZBIUAFLQPECG-UHFFFAOYSA-N
XLogP1.98
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.98
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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Related Compounds

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hept-1-ene;isocyanic acid
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Frequently Asked Questions

What is the IUPAC name of diisocyanatomethane;hex-1-ene?
The IUPAC name of diisocyanatomethane;hex-1-ene (CID 162078124) is diisocyanatomethane;hex-1-ene.
What is the SMILES notation for diisocyanatomethane;hex-1-ene?
The canonical SMILES for diisocyanatomethane;hex-1-ene is C=CCCCC.O=C=NCN=C=O.
What is the InChIKey of diisocyanatomethane;hex-1-ene?
The InChIKey is ZBZBIUAFLQPECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C3H2N2O2/c1-3-5-6-4-2;6-2-4-1-5-3-7/h3H,1,4-6H2,2H3;1H2.
What are the key properties of diisocyanatomethane;hex-1-ene?
diisocyanatomethane;hex-1-ene has a molecular weight of 182.22 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diisocyanatomethane;hex-1-ene is sourced from PubChem (CID 162078124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).