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

C9H8ClNO5 — CID 163407322

IUPAC4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
SMILESCCc1c(C(=O)O)cc([N+](=O)[O-])c(Cl)c1O
InChIInChI=1S/C9H8ClNO5/c1-2-4-5(9(13)14)3-6(11(15)16)7(10)8(4)12/h3,12H,2H2,1H3,(H,13,14)
InChIKeyZXTMRMNPELRYQG-UHFFFAOYSA-N
MW245.62 g/mol
LogP2.21
Rot. Bonds3

About 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid

4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid (PubChem CID 163407322) has the molecular formula C9H8ClNO5 and a molecular weight of 245.62 g/mol. Its IUPAC name is 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
PubChem CID163407322
Molecular FormulaC9H8ClNO5
Molecular Weight245.62 g/mol
Exact Mass245.01
IUPAC Name4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
SMILESCCc1c(C(=O)O)cc([N+](=O)[O-])c(Cl)c1O
InChIInChI=1S/C9H8ClNO5/c1-2-4-5(9(13)14)3-6(11(15)16)7(10)8(4)12/h3,12H,2H2,1H3,(H,13,14)
InChIKeyZXTMRMNPELRYQG-UHFFFAOYSA-N
XLogP2.21
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2-ethyl-5-hydroxy-4-nitrobenzoic acid
CID 175023504
5-nitrobenzene-1,2,3,4-tetracarboxylic acid
CID 21485314
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-chloro-5-ethyl-3-nitrophenol
CID 165153048
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
4-(ethylamino)-5-nitrophthalic acid
CID 4244645

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid?
The IUPAC name of 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid (CID 163407322) is 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid.
What is the SMILES notation for 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid?
The canonical SMILES for 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid is CCc1c(C(=O)O)cc([N+](=O)[O-])c(Cl)c1O.
What is the InChIKey of 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid?
The InChIKey is ZXTMRMNPELRYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5/c1-2-4-5(9(13)14)3-6(11(15)16)7(10)8(4)12/h3,12H,2H2,1H3,(H,13,14).
What are the key properties of 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid?
4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid has a molecular weight of 245.62 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid is sourced from PubChem (CID 163407322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).