hept-1-ene;isocyanic acid

C8H15NO — CID 172719159

IUPAChept-1-ene;isocyanic acid
SMILESC=CCCCCC.N=C=O
InChIInChI=1S/C7H14.CHNO/c1-3-5-7-6-4-2;2-1-3/h3H,1,4-7H2,2H3;2H
InChIKeyGGQCMMZWWWTWTJ-UHFFFAOYSA-N
MW141.21 g/mol
LogP2.65
Rot. Bonds4

About hept-1-ene;isocyanic acid

hept-1-ene;isocyanic acid (PubChem CID 172719159) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is hept-1-ene;isocyanic acid.

Molecular Properties

Compound Namehept-1-ene;isocyanic acid
PubChem CID172719159
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Namehept-1-ene;isocyanic acid
SMILESC=CCCCCC.N=C=O
InChIInChI=1S/C7H14.CHNO/c1-3-5-7-6-4-2;2-1-3/h3H,1,4-7H2,2H3;2H
InChIKeyGGQCMMZWWWTWTJ-UHFFFAOYSA-N
XLogP2.65
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
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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Related Compounds

isocyanic acid;bis(pent-1-ene)
CID 173231013
octadec-1-ene;tetradec-1-ene
CID 158470925
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
octadecane;octadec-1-ene
CID 162018238
hept-1-ene;polane
CID 173465915
dec-1-ene;ethene
CID 161044144
oct-1-ene;tetrahydrochloride
CID 172847494
oct-1-ene;hydrobromide
CID 88838560
dodec-1-ene;ethene
CID 158697165

Frequently Asked Questions

What is the IUPAC name of hept-1-ene;isocyanic acid?
The IUPAC name of hept-1-ene;isocyanic acid (CID 172719159) is hept-1-ene;isocyanic acid.
What is the SMILES notation for hept-1-ene;isocyanic acid?
The canonical SMILES for hept-1-ene;isocyanic acid is C=CCCCCC.N=C=O.
What is the InChIKey of hept-1-ene;isocyanic acid?
The InChIKey is GGQCMMZWWWTWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.CHNO/c1-3-5-7-6-4-2;2-1-3/h3H,1,4-7H2,2H3;2H.
What are the key properties of hept-1-ene;isocyanic acid?
hept-1-ene;isocyanic acid has a molecular weight of 141.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-ene;isocyanic acid is sourced from PubChem (CID 172719159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).