ethyl 4-chloro-2-diazo-3-oxobutanoate

C6H7ClN2O3 — CID 71421010

IUPACethyl 4-chloro-2-diazo-3-oxobutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CCl
InChIInChI=1S/C6H7ClN2O3/c1-2-12-6(11)5(9-8)4(10)3-7/h2-3H2,1H3
InChIKeyDLGFVTBLHLAVLF-UHFFFAOYSA-N
MW190.59 g/mol
LogP0.03
Rot. Bonds4

About ethyl 4-chloro-2-diazo-3-oxobutanoate

ethyl 4-chloro-2-diazo-3-oxobutanoate (PubChem CID 71421010) has the molecular formula C6H7ClN2O3 and a molecular weight of 190.59 g/mol. Its IUPAC name is ethyl 4-chloro-2-diazo-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-diazo-3-oxobutanoate
PubChem CID71421010
Molecular FormulaC6H7ClN2O3
Molecular Weight190.59 g/mol
Exact Mass190.01
IUPAC Nameethyl 4-chloro-2-diazo-3-oxobutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CCl
InChIInChI=1S/C6H7ClN2O3/c1-2-12-6(11)5(9-8)4(10)3-7/h2-3H2,1H3
InChIKeyDLGFVTBLHLAVLF-UHFFFAOYSA-N
XLogP0.03
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.59
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 137280982
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diethyl 2-diazo-3-(dinitromethylidene)butanedioate
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ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate
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ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate
CID 164665336
ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate
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ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate
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ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate
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4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate
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CID 156750246

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-diazo-3-oxobutanoate?
The IUPAC name of ethyl 4-chloro-2-diazo-3-oxobutanoate (CID 71421010) is ethyl 4-chloro-2-diazo-3-oxobutanoate.
What is the SMILES notation for ethyl 4-chloro-2-diazo-3-oxobutanoate?
The canonical SMILES for ethyl 4-chloro-2-diazo-3-oxobutanoate is CCOC(=O)C(=[N+]=[N-])C(=O)CCl.
What is the InChIKey of ethyl 4-chloro-2-diazo-3-oxobutanoate?
The InChIKey is DLGFVTBLHLAVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O3/c1-2-12-6(11)5(9-8)4(10)3-7/h2-3H2,1H3.
What are the key properties of ethyl 4-chloro-2-diazo-3-oxobutanoate?
ethyl 4-chloro-2-diazo-3-oxobutanoate has a molecular weight of 190.59 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-diazo-3-oxobutanoate is sourced from PubChem (CID 71421010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).