4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid

C9H10N2O5 — CID 142166450

IUPAC4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
SMILESCOc1c(C(=O)O)cc(C)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c1-4-3-5(9(12)13)8(16-2)7(6(4)10)11(14)15/h3H,10H2,1-2H3,(H,12,13)
InChIKeyLOXQHWHLTIVCNG-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.19
Rot. Bonds3

About 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid

4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid (PubChem CID 142166450) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
PubChem CID142166450
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
SMILESCOc1c(C(=O)O)cc(C)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c1-4-3-5(9(12)13)8(16-2)7(6(4)10)11(14)15/h3H,10H2,1-2H3,(H,12,13)
InChIKeyLOXQHWHLTIVCNG-UHFFFAOYSA-N
XLogP1.19
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84667419
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
4-amino-5-iodo-2-methoxy-3-methylbenzoic acid
CID 174669723

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid?
The IUPAC name of 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid (CID 142166450) is 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid?
The canonical SMILES for 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid is COc1c(C(=O)O)cc(C)c(N)c1[N+](=O)[O-].
What is the InChIKey of 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid?
The InChIKey is LOXQHWHLTIVCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-4-3-5(9(12)13)8(16-2)7(6(4)10)11(14)15/h3H,10H2,1-2H3,(H,12,13).
What are the key properties of 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid?
4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid has a molecular weight of 226.19 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 142166450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).