dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate

C16H14N2O5 — CID 743331

IUPACdimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccnc2)c1
InChIInChI=1S/C16H14N2O5/c1-22-15(20)10-5-6-12(16(21)23-2)13(8-10)18-14(19)11-4-3-7-17-9-11/h3-9H,1-2H3,(H,18,19)
InChIKeyZWEWHEDCQZQSJJ-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.91
Rot. Bonds4

About dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate

dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate (PubChem CID 743331) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate
PubChem CID743331
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namedimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccnc2)c1
InChIInChI=1S/C16H14N2O5/c1-22-15(20)10-5-6-12(16(21)23-2)13(8-10)18-14(19)11-4-3-7-17-9-11/h3-9H,1-2H3,(H,18,19)
InChIKeyZWEWHEDCQZQSJJ-UHFFFAOYSA-N
XLogP1.91
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate (CID 743331) is dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccnc2)c1.
What is the InChIKey of dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate?
The InChIKey is ZWEWHEDCQZQSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-22-15(20)10-5-6-12(16(21)23-2)13(8-10)18-14(19)11-4-3-7-17-9-11/h3-9H,1-2H3,(H,18,19).
What are the key properties of dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate has a molecular weight of 314.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 743331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).