bis(prop-2-enyl) carbonate;isocyanic acid

C8H11NO4 — CID 88769513

IUPACbis(prop-2-enyl) carbonate;isocyanic acid
SMILESC=CCOC(=O)OCC=C.N=C=O
InChIInChI=1S/C7H10O3.CHNO/c1-3-5-9-7(8)10-6-4-2;2-1-3/h3-4H,1-2,5-6H2;2H
InChIKeyBUAYCFVCSPSNQY-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.41
Rot. Bonds4

About bis(prop-2-enyl) carbonate;isocyanic acid

bis(prop-2-enyl) carbonate;isocyanic acid (PubChem CID 88769513) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is bis(prop-2-enyl) carbonate;isocyanic acid.

Molecular Properties

Compound Namebis(prop-2-enyl) carbonate;isocyanic acid
PubChem CID88769513
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namebis(prop-2-enyl) carbonate;isocyanic acid
SMILESC=CCOC(=O)OCC=C.N=C=O
InChIInChI=1S/C7H10O3.CHNO/c1-3-5-9-7(8)10-6-4-2;2-1-3/h3-4H,1-2,5-6H2;2H
InChIKeyBUAYCFVCSPSNQY-UHFFFAOYSA-N
XLogP1.41
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

bis(prop-2-enyl) carbonate;ethene
CID 87465968
ethene;2-prop-2-enoxycarbonyloxyethyl prop-2-enyl carbonate
CID 22459483
isocyanic acid;3-prop-2-enoxyprop-1-ene
CID 88728289
iodo prop-2-enyl carbonate
CID 87691823
benzene-1,2-diol;bis(prop-2-enyl) carbonate
CID 23056283
CID 140777128
CID 140777128
2-methylpropyl prop-2-enyl carbonate
CID 6420250
bis(prop-2-enyl) carbonate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 22918048
2-hydroxybut-3-ynyl prop-2-enyl carbonate
CID 6612771
carbamic acid;prop-2-enyl carbamate
CID 87466810
3-[2-(2-prop-2-enoxycarbonyloxyethoxy)ethoxycarbonyloxy]propyl prop-2-enyl carbonate
CID 23533996
2-(2-carboxyoxyethoxy)ethyl prop-2-enyl carbonate
CID 87661731

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) carbonate;isocyanic acid?
The IUPAC name of bis(prop-2-enyl) carbonate;isocyanic acid (CID 88769513) is bis(prop-2-enyl) carbonate;isocyanic acid.
What is the SMILES notation for bis(prop-2-enyl) carbonate;isocyanic acid?
The canonical SMILES for bis(prop-2-enyl) carbonate;isocyanic acid is C=CCOC(=O)OCC=C.N=C=O.
What is the InChIKey of bis(prop-2-enyl) carbonate;isocyanic acid?
The InChIKey is BUAYCFVCSPSNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.CHNO/c1-3-5-9-7(8)10-6-4-2;2-1-3/h3-4H,1-2,5-6H2;2H.
What are the key properties of bis(prop-2-enyl) carbonate;isocyanic acid?
bis(prop-2-enyl) carbonate;isocyanic acid has a molecular weight of 185.18 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) carbonate;isocyanic acid is sourced from PubChem (CID 88769513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).