ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate

C11H9Cl2NO5 — CID 10733409

IUPACethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9Cl2NO5/c1-2-19-11(16)10(15)4-6-3-7(12)8(13)5-9(6)14(17)18/h3,5H,2,4H2,1H3
InChIKeyWQKSDNNSQJXXAL-UHFFFAOYSA-N
MW306.10 g/mol
LogP2.58
Rot. Bonds5

About ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate

ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate (PubChem CID 10733409) has the molecular formula C11H9Cl2NO5 and a molecular weight of 306.10 g/mol. Its IUPAC name is ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
PubChem CID10733409
Molecular FormulaC11H9Cl2NO5
Molecular Weight306.10 g/mol
Exact Mass304.99
IUPAC Nameethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9Cl2NO5/c1-2-19-11(16)10(15)4-6-3-7(12)8(13)5-9(6)14(17)18/h3,5H,2,4H2,1H3
InChIKeyWQKSDNNSQJXXAL-UHFFFAOYSA-N
XLogP2.58
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate
CID 142786631
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
CID 19990414
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate (CID 10733409) is ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate?
The InChIKey is WQKSDNNSQJXXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO5/c1-2-19-11(16)10(15)4-6-3-7(12)8(13)5-9(6)14(17)18/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate?
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate has a molecular weight of 306.10 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate is sourced from PubChem (CID 10733409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).