methyl 2-amino-3-methyl-4-nitrobenzoate

C9H10N2O4 — CID 131397015

IUPACmethyl 2-amino-3-methyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(C)c1N
InChIInChI=1S/C9H10N2O4/c1-5-7(11(13)14)4-3-6(8(5)10)9(12)15-2/h3-4H,10H2,1-2H3
InChIKeyPGPHYYZVYPBQMI-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.27
Rot. Bonds2

About methyl 2-amino-3-methyl-4-nitrobenzoate

methyl 2-amino-3-methyl-4-nitrobenzoate (PubChem CID 131397015) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl 2-amino-3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methyl-4-nitrobenzoate
PubChem CID131397015
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namemethyl 2-amino-3-methyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(C)c1N
InChIInChI=1S/C9H10N2O4/c1-5-7(11(13)14)4-3-6(8(5)10)9(12)15-2/h3-4H,10H2,1-2H3
InChIKeyPGPHYYZVYPBQMI-UHFFFAOYSA-N
XLogP1.27
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
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

methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781
methyl 2-(2-amino-3-methyl-4-nitrophenyl)acetate
CID 171030711
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
2-amino-3-methyl-4-nitrophenol
CID 86240740
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate
CID 146425155
methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate
CID 67661505
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methyl-4-nitrobenzoate?
The IUPAC name of methyl 2-amino-3-methyl-4-nitrobenzoate (CID 131397015) is methyl 2-amino-3-methyl-4-nitrobenzoate.
What is the SMILES notation for methyl 2-amino-3-methyl-4-nitrobenzoate?
The canonical SMILES for methyl 2-amino-3-methyl-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(C)c1N.
What is the InChIKey of methyl 2-amino-3-methyl-4-nitrobenzoate?
The InChIKey is PGPHYYZVYPBQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-5-7(11(13)14)4-3-6(8(5)10)9(12)15-2/h3-4H,10H2,1-2H3.
What are the key properties of methyl 2-amino-3-methyl-4-nitrobenzoate?
methyl 2-amino-3-methyl-4-nitrobenzoate has a molecular weight of 210.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methyl-4-nitrobenzoate is sourced from PubChem (CID 131397015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).