dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate

C11H13NO4 — CID 70548009

IUPACdimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(C)c(C(=O)OC)c1N
InChIInChI=1S/C11H13NO4/c1-6-4-5-7(10(13)15-2)9(12)8(6)11(14)16-3/h4-5H,12H2,1-3H3
InChIKeyGTNFSGQLRWNQNC-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.15
Rot. Bonds2

About dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate

dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate (PubChem CID 70548009) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
PubChem CID70548009
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namedimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(C)c(C(=O)OC)c1N
InChIInChI=1S/C11H13NO4/c1-6-4-5-7(10(13)15-2)9(12)8(6)11(14)16-3/h4-5H,12H2,1-3H3
InChIKeyGTNFSGQLRWNQNC-UHFFFAOYSA-N
XLogP1.15
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 2-amino-6-bromo-3-methylbenzoate
CID 60836124
methyl 3-amino-2-bromo-6-methylbenzoate
CID 131481645
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate (CID 70548009) is dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate is COC(=O)c1ccc(C)c(C(=O)OC)c1N.
What is the InChIKey of dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate?
The InChIKey is GTNFSGQLRWNQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6-4-5-7(10(13)15-2)9(12)8(6)11(14)16-3/h4-5H,12H2,1-3H3.
What are the key properties of dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate?
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate has a molecular weight of 223.23 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 70548009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).