bis(3-aminophenyl) benzene-1,2-dicarboxylate

C20H16N2O4 — CID 140718881

IUPACbis(3-aminophenyl) benzene-1,2-dicarboxylate
SMILESNc1cccc(OC(=O)c2ccccc2C(=O)Oc2cccc(N)c2)c1
InChIInChI=1S/C20H16N2O4/c21-13-5-3-7-15(11-13)25-19(23)17-9-1-2-10-18(17)20(24)26-16-8-4-6-14(22)12-16/h1-12H,21-22H2
InChIKeyKBYFIMYJWOMVSP-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.29
Rot. Bonds4

About bis(3-aminophenyl) benzene-1,2-dicarboxylate

bis(3-aminophenyl) benzene-1,2-dicarboxylate (PubChem CID 140718881) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is bis(3-aminophenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-aminophenyl) benzene-1,2-dicarboxylate
PubChem CID140718881
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Namebis(3-aminophenyl) benzene-1,2-dicarboxylate
SMILESNc1cccc(OC(=O)c2ccccc2C(=O)Oc2cccc(N)c2)c1
InChIInChI=1S/C20H16N2O4/c21-13-5-3-7-15(11-13)25-19(23)17-9-1-2-10-18(17)20(24)26-16-8-4-6-14(22)12-16/h1-12H,21-22H2
InChIKeyKBYFIMYJWOMVSP-UHFFFAOYSA-N
XLogP3.29
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221
(3-aminophenyl) naphthalene-2-carboxylate
CID 22761549
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
(3-aminophenyl) cyclopropanecarboxylate
CID 175156666
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
4-amino-2-(2-phenoxybenzoyl)oxybenzoic acid
CID 56607371
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
CID 6425951

Frequently Asked Questions

What is the IUPAC name of bis(3-aminophenyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(3-aminophenyl) benzene-1,2-dicarboxylate (CID 140718881) is bis(3-aminophenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(3-aminophenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(3-aminophenyl) benzene-1,2-dicarboxylate is Nc1cccc(OC(=O)c2ccccc2C(=O)Oc2cccc(N)c2)c1.
What is the InChIKey of bis(3-aminophenyl) benzene-1,2-dicarboxylate?
The InChIKey is KBYFIMYJWOMVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c21-13-5-3-7-15(11-13)25-19(23)17-9-1-2-10-18(17)20(24)26-16-8-4-6-14(22)12-16/h1-12H,21-22H2.
What are the key properties of bis(3-aminophenyl) benzene-1,2-dicarboxylate?
bis(3-aminophenyl) benzene-1,2-dicarboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminophenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 140718881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).