ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate

C10H8Cl2N2O5 — CID 19990414

IUPACethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c([N+](=O)[O-])cc(Cl)c(Cl)c1N
InChIInChI=1S/C10H8Cl2N2O5/c1-2-19-10(16)9(15)6-5(14(17)18)3-4(11)7(12)8(6)13/h3H,2,13H2,1H3
InChIKeyJTIBCLGLGPAIEC-UHFFFAOYSA-N
MW307.09 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate

ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate (PubChem CID 19990414) has the molecular formula C10H8Cl2N2O5 and a molecular weight of 307.09 g/mol. Its IUPAC name is ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
PubChem CID19990414
Molecular FormulaC10H8Cl2N2O5
Molecular Weight307.09 g/mol
Exact Mass305.98
IUPAC Nameethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c([N+](=O)[O-])cc(Cl)c(Cl)c1N
InChIInChI=1S/C10H8Cl2N2O5/c1-2-19-10(16)9(15)6-5(14(17)18)3-4(11)7(12)8(6)13/h3H,2,13H2,1H3
InChIKeyJTIBCLGLGPAIEC-UHFFFAOYSA-N
XLogP2.23
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate
CID 88680250
ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
CID 117400263
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate (CID 19990414) is ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c([N+](=O)[O-])cc(Cl)c(Cl)c1N.
What is the InChIKey of ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate?
The InChIKey is JTIBCLGLGPAIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O5/c1-2-19-10(16)9(15)6-5(14(17)18)3-4(11)7(12)8(6)13/h3H,2,13H2,1H3.
What are the key properties of ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate?
ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate has a molecular weight of 307.09 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate is sourced from PubChem (CID 19990414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).