ethyl 2,4-dichloro-6-nitrobenzoate

C9H7Cl2NO4 — CID 121228434

IUPACethyl 2,4-dichloro-6-nitrobenzoate
SMILESCCOC(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO4/c1-2-16-9(13)8-6(11)3-5(10)4-7(8)12(14)15/h3-4H,2H2,1H3
InChIKeyRRIMSBWZIYFIBA-UHFFFAOYSA-N
MW264.06 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2,4-dichloro-6-nitrobenzoate

ethyl 2,4-dichloro-6-nitrobenzoate (PubChem CID 121228434) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is ethyl 2,4-dichloro-6-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2,4-dichloro-6-nitrobenzoate
PubChem CID121228434
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Nameethyl 2,4-dichloro-6-nitrobenzoate
SMILESCCOC(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO4/c1-2-16-9(13)8-6(11)3-5(10)4-7(8)12(14)15/h3-4H,2H2,1H3
InChIKeyRRIMSBWZIYFIBA-UHFFFAOYSA-N
XLogP3.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate
CID 54049022
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichloro-6-nitrobenzoate?
The IUPAC name of ethyl 2,4-dichloro-6-nitrobenzoate (CID 121228434) is ethyl 2,4-dichloro-6-nitrobenzoate.
What is the SMILES notation for ethyl 2,4-dichloro-6-nitrobenzoate?
The canonical SMILES for ethyl 2,4-dichloro-6-nitrobenzoate is CCOC(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2,4-dichloro-6-nitrobenzoate?
The InChIKey is RRIMSBWZIYFIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c1-2-16-9(13)8-6(11)3-5(10)4-7(8)12(14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,4-dichloro-6-nitrobenzoate?
ethyl 2,4-dichloro-6-nitrobenzoate has a molecular weight of 264.06 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dichloro-6-nitrobenzoate is sourced from PubChem (CID 121228434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).