3,5-dimethoxy-2-nitrobenzoic acid

C9H9NO6 — CID 7472021

IUPAC3,5-dimethoxy-2-nitrobenzoic acid
SMILESCOc1cc(OC)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(10(13)14)7(4-5)16-2/h3-4H,1-2H3,(H,11,12)
InChIKeyUNEDSISIPFONDA-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.31
Rot. Bonds4

About 3,5-dimethoxy-2-nitrobenzoic acid

3,5-dimethoxy-2-nitrobenzoic acid (PubChem CID 7472021) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 3,5-dimethoxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-2-nitrobenzoic acid
PubChem CID7472021
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name3,5-dimethoxy-2-nitrobenzoic acid
SMILESCOc1cc(OC)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(10(13)14)7(4-5)16-2/h3-4H,1-2H3,(H,11,12)
InChIKeyUNEDSISIPFONDA-UHFFFAOYSA-N
XLogP1.31
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.31
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

3,5-dimethoxy-2-nitrobenzoyl chloride
CID 14604499
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
3,5-dimethoxy-2-nitrophenol
CID 10965507
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
CID 175372250
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
4-methoxy-3-nitrophthalic acid
CID 22663212
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-nitrobenzoic acid?
The IUPAC name of 3,5-dimethoxy-2-nitrobenzoic acid (CID 7472021) is 3,5-dimethoxy-2-nitrobenzoic acid.
What is the SMILES notation for 3,5-dimethoxy-2-nitrobenzoic acid?
The canonical SMILES for 3,5-dimethoxy-2-nitrobenzoic acid is COc1cc(OC)c([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethoxy-2-nitrobenzoic acid?
The InChIKey is UNEDSISIPFONDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(10(13)14)7(4-5)16-2/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3,5-dimethoxy-2-nitrobenzoic acid?
3,5-dimethoxy-2-nitrobenzoic acid has a molecular weight of 227.17 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-nitrobenzoic acid is sourced from PubChem (CID 7472021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).