dimethyl 2,5-diaminobenzene-1,3-dicarboxylate

C10H12N2O4 — CID 46260640

IUPACdimethyl 2,5-diaminobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(N)cc(C(=O)OC)c1N
InChIInChI=1S/C10H12N2O4/c1-15-9(13)6-3-5(11)4-7(8(6)12)10(14)16-2/h3-4H,11-12H2,1-2H3
InChIKeyHKDMIMWFDFCVBH-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.42
Rot. Bonds2

About dimethyl 2,5-diaminobenzene-1,3-dicarboxylate

dimethyl 2,5-diaminobenzene-1,3-dicarboxylate (PubChem CID 46260640) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is dimethyl 2,5-diaminobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-diaminobenzene-1,3-dicarboxylate
PubChem CID46260640
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namedimethyl 2,5-diaminobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(N)cc(C(=O)OC)c1N
InChIInChI=1S/C10H12N2O4/c1-15-9(13)6-3-5(11)4-7(8(6)12)10(14)16-2/h3-4H,11-12H2,1-2H3
InChIKeyHKDMIMWFDFCVBH-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-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
CID 25230852
methyl 2,5-diaminopyridine-3-carboxylate
CID 83792494

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-diaminobenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2,5-diaminobenzene-1,3-dicarboxylate (CID 46260640) is dimethyl 2,5-diaminobenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-diaminobenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2,5-diaminobenzene-1,3-dicarboxylate is COC(=O)c1cc(N)cc(C(=O)OC)c1N.
What is the InChIKey of dimethyl 2,5-diaminobenzene-1,3-dicarboxylate?
The InChIKey is HKDMIMWFDFCVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-15-9(13)6-3-5(11)4-7(8(6)12)10(14)16-2/h3-4H,11-12H2,1-2H3.
What are the key properties of dimethyl 2,5-diaminobenzene-1,3-dicarboxylate?
dimethyl 2,5-diaminobenzene-1,3-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 2,5-diaminobenzene-1,3-dicarboxylate is sourced from PubChem (CID 46260640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).