4,5-dimethoxy-2,3-dinitrobenzoic acid

C9H8N2O8 — CID 131843904

IUPAC4,5-dimethoxy-2,3-dinitrobenzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])c([N+](=O)[O-])c1OC
InChIInChI=1S/C9H8N2O8/c1-18-5-3-4(9(12)13)6(10(14)15)7(11(16)17)8(5)19-2/h3H,1-2H3,(H,12,13)
InChIKeyBKHAXUILPZVBJW-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.22
Rot. Bonds5

About 4,5-dimethoxy-2,3-dinitrobenzoic acid

4,5-dimethoxy-2,3-dinitrobenzoic acid (PubChem CID 131843904) has the molecular formula C9H8N2O8 and a molecular weight of 272.17 g/mol. Its IUPAC name is 4,5-dimethoxy-2,3-dinitrobenzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2,3-dinitrobenzoic acid
PubChem CID131843904
Molecular FormulaC9H8N2O8
Molecular Weight272.17 g/mol
Exact Mass272.03
IUPAC Name4,5-dimethoxy-2,3-dinitrobenzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])c([N+](=O)[O-])c1OC
InChIInChI=1S/C9H8N2O8/c1-18-5-3-4(9(12)13)6(10(14)15)7(11(16)17)8(5)19-2/h3H,1-2H3,(H,12,13)
InChIKeyBKHAXUILPZVBJW-UHFFFAOYSA-N
XLogP1.22
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
4-methoxy-3-nitrophthalic acid
CID 22663212
4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
CID 142166450
3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
CID 22046727
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid
CID 86732834
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2,3-dinitrobenzoic acid?
The IUPAC name of 4,5-dimethoxy-2,3-dinitrobenzoic acid (CID 131843904) is 4,5-dimethoxy-2,3-dinitrobenzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2,3-dinitrobenzoic acid?
The canonical SMILES for 4,5-dimethoxy-2,3-dinitrobenzoic acid is COc1cc(C(=O)O)c([N+](=O)[O-])c([N+](=O)[O-])c1OC.
What is the InChIKey of 4,5-dimethoxy-2,3-dinitrobenzoic acid?
The InChIKey is BKHAXUILPZVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O8/c1-18-5-3-4(9(12)13)6(10(14)15)7(11(16)17)8(5)19-2/h3H,1-2H3,(H,12,13).
What are the key properties of 4,5-dimethoxy-2,3-dinitrobenzoic acid?
4,5-dimethoxy-2,3-dinitrobenzoic acid has a molecular weight of 272.17 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2,3-dinitrobenzoic acid is sourced from PubChem (CID 131843904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).