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

C9H9NO5 — CID 175023504

IUPAC2-ethyl-5-hydroxy-4-nitrobenzoic acid
SMILESCCc1cc([N+](=O)[O-])c(O)cc1C(=O)O
InChIInChI=1S/C9H9NO5/c1-2-5-3-7(10(14)15)8(11)4-6(5)9(12)13/h3-4,11H,2H2,1H3,(H,12,13)
InChIKeyLQVAGYMZHWODHL-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.56
Rot. Bonds3

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

2-ethyl-5-hydroxy-4-nitrobenzoic acid (PubChem CID 175023504) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-ethyl-5-hydroxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-ethyl-5-hydroxy-4-nitrobenzoic acid
PubChem CID175023504
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name2-ethyl-5-hydroxy-4-nitrobenzoic acid
SMILESCCc1cc([N+](=O)[O-])c(O)cc1C(=O)O
InChIInChI=1S/C9H9NO5/c1-2-5-3-7(10(14)15)8(11)4-6(5)9(12)13/h3-4,11H,2H2,1H3,(H,12,13)
InChIKeyLQVAGYMZHWODHL-UHFFFAOYSA-N
XLogP1.56
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.56
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
3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 112719952
4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol
CID 112719991
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322
4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid
CID 151728092
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
4-(ethylamino)-5-nitrophthalic acid
CID 4244645
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-hydroxy-4-nitrobenzoic acid?
The IUPAC name of 2-ethyl-5-hydroxy-4-nitrobenzoic acid (CID 175023504) is 2-ethyl-5-hydroxy-4-nitrobenzoic acid.
What is the SMILES notation for 2-ethyl-5-hydroxy-4-nitrobenzoic acid?
The canonical SMILES for 2-ethyl-5-hydroxy-4-nitrobenzoic acid is CCc1cc([N+](=O)[O-])c(O)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-hydroxy-4-nitrobenzoic acid?
The InChIKey is LQVAGYMZHWODHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-2-5-3-7(10(14)15)8(11)4-6(5)9(12)13/h3-4,11H,2H2,1H3,(H,12,13).
What are the key properties of 2-ethyl-5-hydroxy-4-nitrobenzoic acid?
2-ethyl-5-hydroxy-4-nitrobenzoic acid has a molecular weight of 211.17 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-hydroxy-4-nitrobenzoic acid is sourced from PubChem (CID 175023504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).