4,5-diethoxy-3-methyl-2-nitrobenzoic acid

C12H15NO6 — CID 71435861

IUPAC4,5-diethoxy-3-methyl-2-nitrobenzoic acid
SMILESCCOc1cc(C(=O)O)c([N+](=O)[O-])c(C)c1OCC
InChIInChI=1S/C12H15NO6/c1-4-18-9-6-8(12(14)15)10(13(16)17)7(3)11(9)19-5-2/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyDGUYVPZIQUXVPF-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.40
Rot. Bonds6

About 4,5-diethoxy-3-methyl-2-nitrobenzoic acid

4,5-diethoxy-3-methyl-2-nitrobenzoic acid (PubChem CID 71435861) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4,5-diethoxy-3-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name4,5-diethoxy-3-methyl-2-nitrobenzoic acid
PubChem CID71435861
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4,5-diethoxy-3-methyl-2-nitrobenzoic acid
SMILESCCOc1cc(C(=O)O)c([N+](=O)[O-])c(C)c1OCC
InChIInChI=1S/C12H15NO6/c1-4-18-9-6-8(12(14)15)10(13(16)17)7(3)11(9)19-5-2/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyDGUYVPZIQUXVPF-UHFFFAOYSA-N
XLogP2.40
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
6-chloro-3,4-diethoxy-2-methylbenzoic acid
CID 140590154
3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid
CID 129216946
3-(1-ethoxy-1-oxopropan-2-yl)-5-fluoro-2-nitrobenzoic acid
CID 70514785
3,5-diamino-2-ethoxybenzoic acid
CID 69167951
5-acetamido-4-ethoxy-2-nitrobenzoic acid
CID 56605207
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
CID 160927262
4,5-dimethoxy-2-[(3,4,5-triethoxybenzoyl)amino]benzoic acid
CID 16774874
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205

Frequently Asked Questions

What is the IUPAC name of 4,5-diethoxy-3-methyl-2-nitrobenzoic acid?
The IUPAC name of 4,5-diethoxy-3-methyl-2-nitrobenzoic acid (CID 71435861) is 4,5-diethoxy-3-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 4,5-diethoxy-3-methyl-2-nitrobenzoic acid?
The canonical SMILES for 4,5-diethoxy-3-methyl-2-nitrobenzoic acid is CCOc1cc(C(=O)O)c([N+](=O)[O-])c(C)c1OCC.
What is the InChIKey of 4,5-diethoxy-3-methyl-2-nitrobenzoic acid?
The InChIKey is DGUYVPZIQUXVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-4-18-9-6-8(12(14)15)10(13(16)17)7(3)11(9)19-5-2/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4,5-diethoxy-3-methyl-2-nitrobenzoic acid?
4,5-diethoxy-3-methyl-2-nitrobenzoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxy-3-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 71435861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).