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

C10H11NO5 — CID 50883102

IUPAC6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
SMILESCOc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)O
InChIInChI=1S/C10H11NO5/c1-5-4-7(16-3)8(10(12)13)6(2)9(5)11(14)15/h4H,1-3H3,(H,12,13)
InChIKeyRPWIJMZSSLWVTH-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.92
Rot. Bonds3

About 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid

6-methoxy-2,4-dimethyl-3-nitrobenzoic acid (PubChem CID 50883102) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
PubChem CID50883102
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
SMILESCOc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)O
InChIInChI=1S/C10H11NO5/c1-5-4-7(16-3)8(10(12)13)6(2)9(5)11(14)15/h4H,1-3H3,(H,12,13)
InChIKeyRPWIJMZSSLWVTH-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

4-methoxy-3-nitrophthalic acid
CID 22663212
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid
CID 67739880
2,5-dimethoxy-3,6-dimethylbenzoic acid
CID 23538696
2-amino-4-methoxy-6-methylbenzene-1,3-dicarboxylic acid
CID 151960724
2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
CID 165349415
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
2,6-dichloro-4-methyl-5-nitropyridine-3-carboxylic acid
CID 71414970
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid?
The IUPAC name of 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid (CID 50883102) is 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid.
What is the SMILES notation for 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid?
The canonical SMILES for 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid is COc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)O.
What is the InChIKey of 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid?
The InChIKey is RPWIJMZSSLWVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-5-4-7(16-3)8(10(12)13)6(2)9(5)11(14)15/h4H,1-3H3,(H,12,13).
What are the key properties of 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid?
6-methoxy-2,4-dimethyl-3-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 6-methoxy-2,4-dimethyl-3-nitrobenzoic acid is sourced from PubChem (CID 50883102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).