5-chloro-3-ethyl-2-nitrobenzoic acid

C9H8ClNO4 — CID 70415463

IUPAC5-chloro-3-ethyl-2-nitrobenzoic acid
SMILESCCc1cc(Cl)cc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-2-5-3-6(10)4-7(9(12)13)8(5)11(14)15/h3-4H,2H2,1H3,(H,12,13)
InChIKeyPNJPQSNYHSCODG-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.51
Rot. Bonds3

About 5-chloro-3-ethyl-2-nitrobenzoic acid

5-chloro-3-ethyl-2-nitrobenzoic acid (PubChem CID 70415463) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 5-chloro-3-ethyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-ethyl-2-nitrobenzoic acid
PubChem CID70415463
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name5-chloro-3-ethyl-2-nitrobenzoic acid
SMILESCCc1cc(Cl)cc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-2-5-3-6(10)4-7(9(12)13)8(5)11(14)15/h3-4H,2H2,1H3,(H,12,13)
InChIKeyPNJPQSNYHSCODG-UHFFFAOYSA-N
XLogP2.51
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
3-chloro-5-methyl-2-nitrobenzoic acid
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5-chloro-2-cyano-3-ethylbenzoic acid
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5-chloro-2-methoxy-3-nitrobenzoic acid
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3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
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3-butyl-2-nitrobenzoic acid
CID 68623625
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
1-(3-bromo-5-chloro-2-nitrophenyl)ethanone
CID 131491583
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
2-ethyl-5-hydroxy-4-nitrobenzoic acid
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4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-2-nitrobenzoic acid?
The IUPAC name of 5-chloro-3-ethyl-2-nitrobenzoic acid (CID 70415463) is 5-chloro-3-ethyl-2-nitrobenzoic acid.
What is the SMILES notation for 5-chloro-3-ethyl-2-nitrobenzoic acid?
The canonical SMILES for 5-chloro-3-ethyl-2-nitrobenzoic acid is CCc1cc(Cl)cc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-3-ethyl-2-nitrobenzoic acid?
The InChIKey is PNJPQSNYHSCODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-2-5-3-6(10)4-7(9(12)13)8(5)11(14)15/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 5-chloro-3-ethyl-2-nitrobenzoic acid?
5-chloro-3-ethyl-2-nitrobenzoic acid has a molecular weight of 229.62 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-2-nitrobenzoic acid is sourced from PubChem (CID 70415463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).