3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid

C9H9NO6 — CID 139932551

IUPAC3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
SMILESCCc1c(O)c(C(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H9NO6/c1-2-4-7(11)5(9(13)14)3-6(8(4)12)10(15)16/h3,11-12H,2H2,1H3,(H,13,14)
InChIKeyKIVNHVGVEUQLKV-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.27
Rot. Bonds3

About 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid

3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid (PubChem CID 139932551) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
PubChem CID139932551
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
SMILESCCc1c(O)c(C(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H9NO6/c1-2-4-7(11)5(9(13)14)3-6(8(4)12)10(15)16/h3,11-12H,2H2,1H3,(H,13,14)
InChIKeyKIVNHVGVEUQLKV-UHFFFAOYSA-N
XLogP1.27
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
2-ethyl-5-hydroxy-4-nitrobenzoic acid
CID 175023504
2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid
CID 4572204
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
5-nitrobenzene-1,2,3,4-tetracarboxylic acid
CID 21485314
4-(ethylamino)-5-nitrophthalic acid
CID 4244645
2-ethyl-3,5-dinitrobenzoate
CID 23147658
3,4-diethylphthalic acid;tris(nitric acid)
CID 173079536
2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid?
The IUPAC name of 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid (CID 139932551) is 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid.
What is the SMILES notation for 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid?
The canonical SMILES for 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid is CCc1c(O)c(C(=O)O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid?
The InChIKey is KIVNHVGVEUQLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-2-4-7(11)5(9(13)14)3-6(8(4)12)10(15)16/h3,11-12H,2H2,1H3,(H,13,14).
What are the key properties of 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid?
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid has a molecular weight of 227.17 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid is sourced from PubChem (CID 139932551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).