dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate

C11H12N2O6 — CID 59761781

IUPACdimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N)c(C)c1C(=O)OC
InChIInChI=1S/C11H12N2O6/c1-5-8(11(15)19-3)6(10(14)18-2)4-7(9(5)12)13(16)17/h4H,12H2,1-3H3
InChIKeyQFZCMUULRCKXEA-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.06
Rot. Bonds3

About dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate

dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate (PubChem CID 59761781) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
PubChem CID59761781
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Namedimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N)c(C)c1C(=O)OC
InChIInChI=1S/C11H12N2O6/c1-5-8(11(15)19-3)6(10(14)18-2)4-7(9(5)12)13(16)17/h4H,12H2,1-3H3
InChIKeyQFZCMUULRCKXEA-UHFFFAOYSA-N
XLogP1.06
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
CID 86648221
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 4-amino-2-ethoxy-5-nitrobenzoate
CID 15096751

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate (CID 59761781) is dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate is COC(=O)c1cc([N+](=O)[O-])c(N)c(C)c1C(=O)OC.
What is the InChIKey of dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate?
The InChIKey is QFZCMUULRCKXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-5-8(11(15)19-3)6(10(14)18-2)4-7(9(5)12)13(16)17/h4H,12H2,1-3H3.
What are the key properties of dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate?
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate has a molecular weight of 268.23 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate is sourced from PubChem (CID 59761781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).