ethyl 2-isocyanato-3-oxopropanoate

C6H7NO4 — CID 91578789

IUPACethyl 2-isocyanato-3-oxopropanoate
SMILESCCOC(=O)C(C=O)N=C=O
InChIInChI=1S/C6H7NO4/c1-2-11-6(10)5(3-8)7-4-9/h3,5H,2H2,1H3
InChIKeyGEDCUTZONGMHAW-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.55
Rot. Bonds4

About ethyl 2-isocyanato-3-oxopropanoate

ethyl 2-isocyanato-3-oxopropanoate (PubChem CID 91578789) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is ethyl 2-isocyanato-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-isocyanato-3-oxopropanoate
PubChem CID91578789
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Nameethyl 2-isocyanato-3-oxopropanoate
SMILESCCOC(=O)C(C=O)N=C=O
InChIInChI=1S/C6H7NO4/c1-2-11-6(10)5(3-8)7-4-9/h3,5H,2H2,1H3
InChIKeyGEDCUTZONGMHAW-UHFFFAOYSA-N
XLogP-0.55
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-isocyanatopropanedioate
CID 101900714
Dimethyl isocyanatomalonate
CID 14876291
methyl (2S)-2-isocyanato-3-methoxypropanoate
CID 54539579
Methyl 2-isocyanato-3-methoxypropanoate
CID 57068447
Ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate
CID 90897758
Ethyl 2-isocyano-3-oxopropanoate
CID 91537254
Ethyl 2-isocyanato-3-oxobutanoate
CID 165446061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanato-3-oxopropanoate?
The IUPAC name of ethyl 2-isocyanato-3-oxopropanoate (CID 91578789) is ethyl 2-isocyanato-3-oxopropanoate.
What is the SMILES notation for ethyl 2-isocyanato-3-oxopropanoate?
The canonical SMILES for ethyl 2-isocyanato-3-oxopropanoate is CCOC(=O)C(C=O)N=C=O.
What is the InChIKey of ethyl 2-isocyanato-3-oxopropanoate?
The InChIKey is GEDCUTZONGMHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-2-11-6(10)5(3-8)7-4-9/h3,5H,2H2,1H3.
What are the key properties of ethyl 2-isocyanato-3-oxopropanoate?
ethyl 2-isocyanato-3-oxopropanoate has a molecular weight of 157.12 g/mol, XLogP of -0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanato-3-oxopropanoate is sourced from PubChem (CID 91578789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).