ethyl 2,6-dichloro-3-nitrobenzoate

C9H7Cl2NO4 — CID 43448985

IUPACethyl 2,6-dichloro-3-nitrobenzoate
SMILESCCOC(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2H2,1H3
InChIKeySHBDHFAADUABST-UHFFFAOYSA-N
MW264.06 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2,6-dichloro-3-nitrobenzoate

ethyl 2,6-dichloro-3-nitrobenzoate (PubChem CID 43448985) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is ethyl 2,6-dichloro-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2,6-dichloro-3-nitrobenzoate
PubChem CID43448985
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Nameethyl 2,6-dichloro-3-nitrobenzoate
SMILESCCOC(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2H2,1H3
InChIKeySHBDHFAADUABST-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'}

Analyze ethyl 2,6-dichloro-3-nitrobenzoate 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 2,6-dichloro-3-methylbenzoate
CID 130783153
1-(2,6-dichloro-3-nitrophenyl)butan-1-one
CID 162147986
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
N-(4-aminophenyl)-2,6-dichloro-N-methyl-3-nitrobenzamide
CID 140860131
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
3-chloro-2-methyl-6-nitrobenzamide
CID 131072971

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dichloro-3-nitrobenzoate?
The IUPAC name of ethyl 2,6-dichloro-3-nitrobenzoate (CID 43448985) is ethyl 2,6-dichloro-3-nitrobenzoate.
What is the SMILES notation for ethyl 2,6-dichloro-3-nitrobenzoate?
The canonical SMILES for ethyl 2,6-dichloro-3-nitrobenzoate is CCOC(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 2,6-dichloro-3-nitrobenzoate?
The InChIKey is SHBDHFAADUABST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,6-dichloro-3-nitrobenzoate?
ethyl 2,6-dichloro-3-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 2,6-dichloro-3-nitrobenzoate is sourced from PubChem (CID 43448985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).