2-methoxy-3,4-dimethyl-5-nitrobenzoic acid

C10H11NO5 — CID 50883106

IUPAC2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
SMILESCOc1c(C(=O)O)cc([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C10H11NO5/c1-5-6(2)9(16-3)7(10(12)13)4-8(5)11(14)15/h4H,1-3H3,(H,12,13)
InChIKeyBUDOINGQQPMYBZ-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.92
Rot. Bonds3

About 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid

2-methoxy-3,4-dimethyl-5-nitrobenzoic acid (PubChem CID 50883106) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
PubChem CID50883106
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
SMILESCOc1c(C(=O)O)cc([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C10H11NO5/c1-5-6(2)9(16-3)7(10(12)13)4-8(5)11(14)15/h4H,1-3H3,(H,12,13)
InChIKeyBUDOINGQQPMYBZ-UHFFFAOYSA-N
XLogP1.92
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
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

2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
CID 142166450
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid?
The IUPAC name of 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid (CID 50883106) is 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid?
The canonical SMILES for 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid is COc1c(C(=O)O)cc([N+](=O)[O-])c(C)c1C.
What is the InChIKey of 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid?
The InChIKey is BUDOINGQQPMYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-5-6(2)9(16-3)7(10(12)13)4-8(5)11(14)15/h4H,1-3H3,(H,12,13).
What are the key properties of 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid?
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid has a molecular weight of 225.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,4-dimethyl-5-nitrobenzoic acid is sourced from PubChem (CID 50883106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).