ethyl 2,4-dichloro-5-nitrobenzoate

C9H7Cl2NO4 — CID 43449049

IUPACethyl 2,4-dichloro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-4H,2H2,1H3
InChIKeyIBJOFNUASRLHMG-UHFFFAOYSA-N
MW264.06 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2,4-dichloro-5-nitrobenzoate

ethyl 2,4-dichloro-5-nitrobenzoate (PubChem CID 43449049) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is ethyl 2,4-dichloro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2,4-dichloro-5-nitrobenzoate
PubChem CID43449049
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Nameethyl 2,4-dichloro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-4H,2H2,1H3
InChIKeyIBJOFNUASRLHMG-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichloro-5-nitrobenzoate?
The IUPAC name of ethyl 2,4-dichloro-5-nitrobenzoate (CID 43449049) is ethyl 2,4-dichloro-5-nitrobenzoate.
What is the SMILES notation for ethyl 2,4-dichloro-5-nitrobenzoate?
The canonical SMILES for ethyl 2,4-dichloro-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of ethyl 2,4-dichloro-5-nitrobenzoate?
The InChIKey is IBJOFNUASRLHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,4-dichloro-5-nitrobenzoate?
ethyl 2,4-dichloro-5-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-5-nitrobenzoate is sourced from PubChem (CID 43449049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).