ethyl 2-chloro-5-nitrobenzoate

C9H8ClNO4 — CID 2774222

IUPACethyl 2-chloro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H8ClNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
InChIKeyJXOMCDVAPASMML-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.42
Rot. Bonds3

About ethyl 2-chloro-5-nitrobenzoate

ethyl 2-chloro-5-nitrobenzoate (PubChem CID 2774222) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is ethyl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-nitrobenzoate
PubChem CID2774222
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Nameethyl 2-chloro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H8ClNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
InChIKeyJXOMCDVAPASMML-UHFFFAOYSA-N
XLogP2.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.42
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-chloro-5-nitrobenzoate?
The IUPAC name of ethyl 2-chloro-5-nitrobenzoate (CID 2774222) is ethyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for ethyl 2-chloro-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-nitrobenzoate?
The InChIKey is JXOMCDVAPASMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-chloro-5-nitrobenzoate?
ethyl 2-chloro-5-nitrobenzoate has a molecular weight of 229.62 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2774222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).