2,4-dimethoxy-6-nitrobenzoic acid

C9H9NO6 — CID 4913003

IUPAC2,4-dimethoxy-6-nitrobenzoic acid
SMILESCOc1cc(OC)c(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6/c1-15-5-3-6(10(13)14)8(9(11)12)7(4-5)16-2/h3-4H,1-2H3,(H,11,12)
InChIKeyNWJKDKBOADFMPZ-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.31
Rot. Bonds4

About 2,4-dimethoxy-6-nitrobenzoic acid

2,4-dimethoxy-6-nitrobenzoic acid (PubChem CID 4913003) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2,4-dimethoxy-6-nitrobenzoic acid.

Molecular Properties

Compound Name2,4-dimethoxy-6-nitrobenzoic acid
PubChem CID4913003
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name2,4-dimethoxy-6-nitrobenzoic acid
SMILESCOc1cc(OC)c(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6/c1-15-5-3-6(10(13)14)8(9(11)12)7(4-5)16-2/h3-4H,1-2H3,(H,11,12)
InChIKeyNWJKDKBOADFMPZ-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

2-hydroxy-4-methoxy-6-nitrobenzoic acid
CID 170739780
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
2-iodo-4-methoxy-6-nitrobenzamide
CID 171012295
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807
3-(3,5-dimethoxyphenyl)-2-methyl-5-nitropyridine-4-carboxylic acid
CID 139451187
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-6-nitrobenzoic acid?
The IUPAC name of 2,4-dimethoxy-6-nitrobenzoic acid (CID 4913003) is 2,4-dimethoxy-6-nitrobenzoic acid.
What is the SMILES notation for 2,4-dimethoxy-6-nitrobenzoic acid?
The canonical SMILES for 2,4-dimethoxy-6-nitrobenzoic acid is COc1cc(OC)c(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dimethoxy-6-nitrobenzoic acid?
The InChIKey is NWJKDKBOADFMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-15-5-3-6(10(13)14)8(9(11)12)7(4-5)16-2/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2,4-dimethoxy-6-nitrobenzoic acid?
2,4-dimethoxy-6-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 2,4-dimethoxy-6-nitrobenzoic acid is sourced from PubChem (CID 4913003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).