dimethyl 3-aminobenzene-1,2-dicarboxylate

C10H11NO4 — CID 13399384

IUPACdimethyl 3-aminobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(N)c1C(=O)OC
InChIInChI=1S/C10H11NO4/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3-5H,11H2,1-2H3
InChIKeyVEJKSNHPNFHCLF-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.84
Rot. Bonds2

About dimethyl 3-aminobenzene-1,2-dicarboxylate

dimethyl 3-aminobenzene-1,2-dicarboxylate (PubChem CID 13399384) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is dimethyl 3-aminobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-aminobenzene-1,2-dicarboxylate
PubChem CID13399384
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namedimethyl 3-aminobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(N)c1C(=O)OC
InChIInChI=1S/C10H11NO4/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3-5H,11H2,1-2H3
InChIKeyVEJKSNHPNFHCLF-UHFFFAOYSA-N
XLogP0.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.84
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

ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
methyl 3-amino-2-(3-methylbutan-2-yloxy)benzoate
CID 112579913
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 3-amino-2-(2-oxopropyl)benzoate
CID 134648431
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-aminobenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-aminobenzene-1,2-dicarboxylate (CID 13399384) is dimethyl 3-aminobenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-aminobenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-aminobenzene-1,2-dicarboxylate is COC(=O)c1cccc(N)c1C(=O)OC.
What is the InChIKey of dimethyl 3-aminobenzene-1,2-dicarboxylate?
The InChIKey is VEJKSNHPNFHCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3-5H,11H2,1-2H3.
What are the key properties of dimethyl 3-aminobenzene-1,2-dicarboxylate?
dimethyl 3-aminobenzene-1,2-dicarboxylate has a molecular weight of 209.20 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-aminobenzene-1,2-dicarboxylate is sourced from PubChem (CID 13399384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).