dimethyl 4,5-diaminobenzene-1,2-dicarboxylate

C10H12N2O4 — CID 14574480

IUPACdimethyl 4,5-diaminobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(N)c(N)cc1C(=O)OC
InChIInChI=1S/C10H12N2O4/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h3-4H,11-12H2,1-2H3
InChIKeyMKTXFIRTNWIOOY-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.42
Rot. Bonds2

About dimethyl 4,5-diaminobenzene-1,2-dicarboxylate

dimethyl 4,5-diaminobenzene-1,2-dicarboxylate (PubChem CID 14574480) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is dimethyl 4,5-diaminobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-diaminobenzene-1,2-dicarboxylate
PubChem CID14574480
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namedimethyl 4,5-diaminobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(N)c(N)cc1C(=O)OC
InChIInChI=1S/C10H12N2O4/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h3-4H,11-12H2,1-2H3
InChIKeyMKTXFIRTNWIOOY-UHFFFAOYSA-N
XLogP0.42
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate
CID 71659778
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
CID 144556963
CID 144556963

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-diaminobenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,5-diaminobenzene-1,2-dicarboxylate (CID 14574480) is dimethyl 4,5-diaminobenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-diaminobenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,5-diaminobenzene-1,2-dicarboxylate is COC(=O)c1cc(N)c(N)cc1C(=O)OC.
What is the InChIKey of dimethyl 4,5-diaminobenzene-1,2-dicarboxylate?
The InChIKey is MKTXFIRTNWIOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h3-4H,11-12H2,1-2H3.
What are the key properties of dimethyl 4,5-diaminobenzene-1,2-dicarboxylate?
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate has a molecular weight of 224.22 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-diaminobenzene-1,2-dicarboxylate is sourced from PubChem (CID 14574480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).