ethyl 2-isocyano-3-oxopropanoate

C6H7NO3 — CID 91537254

IUPACethyl 2-isocyano-3-oxopropanoate
SMILES[C-]#[N+]C(C=O)C(=O)OCC
InChIInChI=1S/C6H7NO3/c1-3-10-6(9)5(4-8)7-2/h4-5H,3H2,1H3
InChIKeyDJAGEMIYIVTOCB-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.04
Rot. Bonds3

About ethyl 2-isocyano-3-oxopropanoate

ethyl 2-isocyano-3-oxopropanoate (PubChem CID 91537254) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is ethyl 2-isocyano-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-isocyano-3-oxopropanoate
PubChem CID91537254
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Nameethyl 2-isocyano-3-oxopropanoate
SMILES[C-]#[N+]C(C=O)C(=O)OCC
InChIInChI=1S/C6H7NO3/c1-3-10-6(9)5(4-8)7-2/h4-5H,3H2,1H3
InChIKeyDJAGEMIYIVTOCB-UHFFFAOYSA-N
XLogP0.04
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-isocyanopropanoate
CID 4571250
Propanoic acid, 2-isocyano-, propyl ester
CID 85977736
Ethyl 2-isocyanato-3-oxopropanoate
CID 91578789
Methyl 3-acetyloxy-2-isocyanopropanoate
CID 2769495
Diethyl 2-isocyanopropanedioate
CID 12006964
ethyl (2R)-2-isocyanopropanoate
CID 98042594
ethyl (2S)-2-isocyanopropanoate
CID 98042595
Dimethyl 2-isocyanopropanedioate
CID 101200464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyano-3-oxopropanoate?
The IUPAC name of ethyl 2-isocyano-3-oxopropanoate (CID 91537254) is ethyl 2-isocyano-3-oxopropanoate.
What is the SMILES notation for ethyl 2-isocyano-3-oxopropanoate?
The canonical SMILES for ethyl 2-isocyano-3-oxopropanoate is [C-]#[N+]C(C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-isocyano-3-oxopropanoate?
The InChIKey is DJAGEMIYIVTOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-3-10-6(9)5(4-8)7-2/h4-5H,3H2,1H3.
What are the key properties of ethyl 2-isocyano-3-oxopropanoate?
ethyl 2-isocyano-3-oxopropanoate has a molecular weight of 141.13 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyano-3-oxopropanoate is sourced from PubChem (CID 91537254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).