isocyanic acid;3-prop-2-enoxyprop-1-ene

C7H11NO2 — CID 88728289

IUPACisocyanic acid;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.N=C=O
InChIInChI=1S/C6H10O.CHNO/c1-3-5-7-6-4-2;2-1-3/h3-4H,1-2,5-6H2;2H
InChIKeyZRJKNAUMRPUZHF-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.28
Rot. Bonds4

About isocyanic acid;3-prop-2-enoxyprop-1-ene

isocyanic acid;3-prop-2-enoxyprop-1-ene (PubChem CID 88728289) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is isocyanic acid;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Nameisocyanic acid;3-prop-2-enoxyprop-1-ene
PubChem CID88728289
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Nameisocyanic acid;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.N=C=O
InChIInChI=1S/C6H10O.CHNO/c1-3-5-7-6-4-2;2-1-3/h3-4H,1-2,5-6H2;2H
InChIKeyZRJKNAUMRPUZHF-UHFFFAOYSA-N
XLogP1.28
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Potassium allyloxide
CID 87828396
bis(prop-2-enyl) carbonate;isocyanic acid
CID 88769513
azane;3-prop-2-enoxyprop-1-ene;hydrochloride
CID 173111955
ethenamine;3-prop-2-enoxyprop-1-ene
CID 174942640
CID 87625662
CID 87625662
tris(prop-1-ene);3-prop-2-enoxyprop-1-ene
CID 175414947
dipotassium;3-prop-2-enoxyprop-1-ene;sulfate
CID 173463307
magnesium;3-prop-2-enoxyprop-1-ene;sulfate
CID 87083397
methane;3-prop-2-enoxyprop-1-ene;sulfuric acid
CID 87964358
ethenamine;isocyanic acid
CID 174866502
ethenylsilane;isocyanic acid
CID 172759413
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;3-prop-2-enoxyprop-1-ene?
The IUPAC name of isocyanic acid;3-prop-2-enoxyprop-1-ene (CID 88728289) is isocyanic acid;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for isocyanic acid;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for isocyanic acid;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.N=C=O.
What is the InChIKey of isocyanic acid;3-prop-2-enoxyprop-1-ene?
The InChIKey is ZRJKNAUMRPUZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.CHNO/c1-3-5-7-6-4-2;2-1-3/h3-4H,1-2,5-6H2;2H.
What are the key properties of isocyanic acid;3-prop-2-enoxyprop-1-ene?
isocyanic acid;3-prop-2-enoxyprop-1-ene has a molecular weight of 141.17 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 88728289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).