2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid

C10H9NO6 — CID 154119897

IUPAC2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H9NO6/c1-2-6-7(9(12)13)3-5(11(16)17)4-8(6)10(14)15/h3-4H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyQEXVCKIFPMNTLF-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.55
Rot. Bonds4

About 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid

2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid (PubChem CID 154119897) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
PubChem CID154119897
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H9NO6/c1-2-6-7(9(12)13)3-5(11(16)17)4-8(6)10(14)15/h3-4H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyQEXVCKIFPMNTLF-UHFFFAOYSA-N
XLogP1.55
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.55
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-3,5-dinitrobenzoate
CID 23147658
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
3-methyl-5-nitrophthalic acid
CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322
S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate
CID 57138084
3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
3-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
bis(4-nitrophthalic acid);zirconium
CID 5176883

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid (CID 154119897) is 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid is CCc1c(C(=O)O)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid?
The InChIKey is QEXVCKIFPMNTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-2-6-7(9(12)13)3-5(11(16)17)4-8(6)10(14)15/h3-4H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid?
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid has a molecular weight of 239.18 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 154119897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).