2-cyano-5-ethyl-3-nitrobenzoic acid

C10H8N2O4 — CID 119016246

IUPAC2-cyano-5-ethyl-3-nitrobenzoic acid
SMILESCCc1cc(C(=O)O)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O4/c1-2-6-3-7(10(13)14)8(5-11)9(4-6)12(15)16/h3-4H,2H2,1H3,(H,13,14)
InChIKeyPQXWUNXRGUCPIN-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.73
Rot. Bonds3

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

2-cyano-5-ethyl-3-nitrobenzoic acid (PubChem CID 119016246) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-cyano-5-ethyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-cyano-5-ethyl-3-nitrobenzoic acid
PubChem CID119016246
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-cyano-5-ethyl-3-nitrobenzoic acid
SMILESCCc1cc(C(=O)O)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O4/c1-2-6-3-7(10(13)14)8(5-11)9(4-6)12(15)16/h3-4H,2H2,1H3,(H,13,14)
InChIKeyPQXWUNXRGUCPIN-UHFFFAOYSA-N
XLogP1.73
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.73
H-Bond Donors ≤ 51
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

5-(bromomethyl)-2-cyano-3-nitrobenzoic acid
CID 131617428
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
2-bromo-3-cyano-5-ethylbenzoic acid
CID 118997940
2-acetyl-4-ethoxy-6-nitrobenzonitrile
CID 171031047
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
2-cyano-3-ethyl-5-hydroxybenzoic acid
CID 119002116
3-bromo-2-cyano-4-nitrobenzoic acid
CID 131474377
5-ethyl-2-methoxy-3-nitrobenzoyl chloride
CID 50882213

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-ethyl-3-nitrobenzoic acid?
The IUPAC name of 2-cyano-5-ethyl-3-nitrobenzoic acid (CID 119016246) is 2-cyano-5-ethyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-cyano-5-ethyl-3-nitrobenzoic acid?
The canonical SMILES for 2-cyano-5-ethyl-3-nitrobenzoic acid is CCc1cc(C(=O)O)c(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-5-ethyl-3-nitrobenzoic acid?
The InChIKey is PQXWUNXRGUCPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-2-6-3-7(10(13)14)8(5-11)9(4-6)12(15)16/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 2-cyano-5-ethyl-3-nitrobenzoic acid?
2-cyano-5-ethyl-3-nitrobenzoic acid has a molecular weight of 220.18 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-ethyl-3-nitrobenzoic acid is sourced from PubChem (CID 119016246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).