ethyl 2-isocyanato-3-oxobutanoate

C7H9NO4 — CID 165446061

IUPACethyl 2-isocyanato-3-oxobutanoate
SMILESCCOC(=O)C(N=C=O)C(C)=O
InChIInChI=1S/C7H9NO4/c1-3-12-7(11)6(5(2)10)8-4-9/h6H,3H2,1-2H3
InChIKeyHCBSVLSZUICEEE-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.16
Rot. Bonds4

About ethyl 2-isocyanato-3-oxobutanoate

ethyl 2-isocyanato-3-oxobutanoate (PubChem CID 165446061) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is ethyl 2-isocyanato-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-isocyanato-3-oxobutanoate
PubChem CID165446061
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Nameethyl 2-isocyanato-3-oxobutanoate
SMILESCCOC(=O)C(N=C=O)C(C)=O
InChIInChI=1S/C7H9NO4/c1-3-12-7(11)6(5(2)10)8-4-9/h6H,3H2,1-2H3
InChIKeyHCBSVLSZUICEEE-UHFFFAOYSA-N
XLogP-0.16
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanato-3-oxobutanoate?
The IUPAC name of ethyl 2-isocyanato-3-oxobutanoate (CID 165446061) is ethyl 2-isocyanato-3-oxobutanoate.
What is the SMILES notation for ethyl 2-isocyanato-3-oxobutanoate?
The canonical SMILES for ethyl 2-isocyanato-3-oxobutanoate is CCOC(=O)C(N=C=O)C(C)=O.
What is the InChIKey of ethyl 2-isocyanato-3-oxobutanoate?
The InChIKey is HCBSVLSZUICEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-3-12-7(11)6(5(2)10)8-4-9/h6H,3H2,1-2H3.
What are the key properties of ethyl 2-isocyanato-3-oxobutanoate?
ethyl 2-isocyanato-3-oxobutanoate has a molecular weight of 171.15 g/mol, XLogP of -0.16, 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-oxobutanoate is sourced from PubChem (CID 165446061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).