ethyl N-prop-2-enoylcarbamate;isocyanic acid

C7H10N2O4 — CID 88746229

IUPACethyl N-prop-2-enoylcarbamate;isocyanic acid
SMILESC=CC(=O)NC(=O)OCC.N=C=O
InChIInChI=1S/C6H9NO3.CHNO/c1-3-5(8)7-6(9)10-4-2;2-1-3/h3H,1,4H2,2H3,(H,7,8,9);2H
InChIKeyQPVQEXGVIJTGBR-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.35
Rot. Bonds2

About ethyl N-prop-2-enoylcarbamate;isocyanic acid

ethyl N-prop-2-enoylcarbamate;isocyanic acid (PubChem CID 88746229) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is ethyl N-prop-2-enoylcarbamate;isocyanic acid.

Molecular Properties

Compound Nameethyl N-prop-2-enoylcarbamate;isocyanic acid
PubChem CID88746229
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Nameethyl N-prop-2-enoylcarbamate;isocyanic acid
SMILESC=CC(=O)NC(=O)OCC.N=C=O
InChIInChI=1S/C6H9NO3.CHNO/c1-3-5(8)7-6(9)10-4-2;2-1-3/h3H,1,4H2,2H3,(H,7,8,9);2H
InChIKeyQPVQEXGVIJTGBR-UHFFFAOYSA-N
XLogP0.35
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

O-ethyl N-prop-2-enoylcarbamothioate
CID 91430056
ethyl N-[2-(prop-2-enoylamino)ethenyl]carbamate
CID 54134770
ethyl N-but-3-enoxycarbonylcarbamate
CID 15307637
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl N-ethenoxycarbamate
CID 57488502
ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate
CID 5358578
ethyl N-hydroxycarbamate
CID 11510
N-ethoxycarbonylcarbamothioate
CID 19787554
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
2-(ethoxycarbonylamino)prop-2-enoic acid;polane
CID 173396232
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
CID 88818502
CID 88818502

Frequently Asked Questions

What is the IUPAC name of ethyl N-prop-2-enoylcarbamate;isocyanic acid?
The IUPAC name of ethyl N-prop-2-enoylcarbamate;isocyanic acid (CID 88746229) is ethyl N-prop-2-enoylcarbamate;isocyanic acid.
What is the SMILES notation for ethyl N-prop-2-enoylcarbamate;isocyanic acid?
The canonical SMILES for ethyl N-prop-2-enoylcarbamate;isocyanic acid is C=CC(=O)NC(=O)OCC.N=C=O.
What is the InChIKey of ethyl N-prop-2-enoylcarbamate;isocyanic acid?
The InChIKey is QPVQEXGVIJTGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.CHNO/c1-3-5(8)7-6(9)10-4-2;2-1-3/h3H,1,4H2,2H3,(H,7,8,9);2H.
What are the key properties of ethyl N-prop-2-enoylcarbamate;isocyanic acid?
ethyl N-prop-2-enoylcarbamate;isocyanic acid has a molecular weight of 186.17 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-prop-2-enoylcarbamate;isocyanic acid is sourced from PubChem (CID 88746229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).