1-isocyanatoethyl carbamate;prop-2-enoic acid

C7H10N2O5 — CID 87945469

IUPAC1-isocyanatoethyl carbamate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(N=C=O)OC(N)=O
InChIInChI=1S/C4H6N2O3.C3H4O2/c1-3(6-2-7)9-4(5)8;1-2-3(4)5/h3H,1H3,(H2,5,8);2H,1H2,(H,4,5)
InChIKeyOMENWUCCOYELMB-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.02
Rot. Bonds3

About 1-isocyanatoethyl carbamate;prop-2-enoic acid

1-isocyanatoethyl carbamate;prop-2-enoic acid (PubChem CID 87945469) has the molecular formula C7H10N2O5 and a molecular weight of 202.17 g/mol. Its IUPAC name is 1-isocyanatoethyl carbamate;prop-2-enoic acid.

Molecular Properties

Compound Name1-isocyanatoethyl carbamate;prop-2-enoic acid
PubChem CID87945469
Molecular FormulaC7H10N2O5
Molecular Weight202.17 g/mol
Exact Mass202.06
IUPAC Name1-isocyanatoethyl carbamate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(N=C=O)OC(N)=O
InChIInChI=1S/C4H6N2O3.C3H4O2/c1-3(6-2-7)9-4(5)8;1-2-3(4)5/h3H,1H3,(H2,5,8);2H,1H2,(H,4,5)
InChIKeyOMENWUCCOYELMB-UHFFFAOYSA-N
XLogP0.02
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.02
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

formic acid;1-isocyanatoethyl prop-2-enoate
CID 175319807
3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid
CID 175114624
1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174742154
1-hydroxypropyl carbamate;prop-2-enoic acid
CID 87449677
1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate
CID 139794747
butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate
CID 175048672
1-isocyanatoethyl butanoate
CID 87950357
carbon dioxide;prop-2-enoic acid
CID 91485631
Acrylic acid potassium salt
CID 87124626
(2-isocyanato-3-methylbutyl) prop-2-enoate
CID 150862263
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
3-isocyanatopentan-2-yl prop-2-enoate
CID 57103280

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoethyl carbamate;prop-2-enoic acid?
The IUPAC name of 1-isocyanatoethyl carbamate;prop-2-enoic acid (CID 87945469) is 1-isocyanatoethyl carbamate;prop-2-enoic acid.
What is the SMILES notation for 1-isocyanatoethyl carbamate;prop-2-enoic acid?
The canonical SMILES for 1-isocyanatoethyl carbamate;prop-2-enoic acid is C=CC(=O)O.CC(N=C=O)OC(N)=O.
What is the InChIKey of 1-isocyanatoethyl carbamate;prop-2-enoic acid?
The InChIKey is OMENWUCCOYELMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3.C3H4O2/c1-3(6-2-7)9-4(5)8;1-2-3(4)5/h3H,1H3,(H2,5,8);2H,1H2,(H,4,5).
What are the key properties of 1-isocyanatoethyl carbamate;prop-2-enoic acid?
1-isocyanatoethyl carbamate;prop-2-enoic acid has a molecular weight of 202.17 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethyl carbamate;prop-2-enoic acid is sourced from PubChem (CID 87945469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).