2-cyano-4-ethyl-5-nitrobenzoic acid

C10H8N2O4 — CID 119005455

IUPAC2-cyano-4-ethyl-5-nitrobenzoic acid
SMILESCCc1cc(C#N)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-2-6-3-7(5-11)8(10(13)14)4-9(6)12(15)16/h3-4H,2H2,1H3,(H,13,14)
InChIKeyITERYQZEYKZWBB-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.73
Rot. Bonds3

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

2-cyano-4-ethyl-5-nitrobenzoic acid (PubChem CID 119005455) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-cyano-4-ethyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-cyano-4-ethyl-5-nitrobenzoic acid
PubChem CID119005455
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-cyano-4-ethyl-5-nitrobenzoic acid
SMILESCCc1cc(C#N)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-2-6-3-7(5-11)8(10(13)14)4-9(6)12(15)16/h3-4H,2H2,1H3,(H,13,14)
InChIKeyITERYQZEYKZWBB-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-(chloromethyl)-2-cyano-4-nitrobenzoic acid
CID 131489469
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
2-cyano-4-ethyl-5-formylbenzoic acid
CID 119000282
2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
2-ethyl-5-hydroxy-4-nitrobenzoic acid
CID 175023504
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-ethyl-5-nitrobenzoic acid?
The IUPAC name of 2-cyano-4-ethyl-5-nitrobenzoic acid (CID 119005455) is 2-cyano-4-ethyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-cyano-4-ethyl-5-nitrobenzoic acid?
The canonical SMILES for 2-cyano-4-ethyl-5-nitrobenzoic acid is CCc1cc(C#N)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-4-ethyl-5-nitrobenzoic acid?
The InChIKey is ITERYQZEYKZWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-2-6-3-7(5-11)8(10(13)14)4-9(6)12(15)16/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 2-cyano-4-ethyl-5-nitrobenzoic acid?
2-cyano-4-ethyl-5-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-4-ethyl-5-nitrobenzoic acid is sourced from PubChem (CID 119005455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).