dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate

C16H14N2O5 — CID 738262

IUPACdimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccnc2)cc(C(=O)OC)c1
InChIInChI=1S/C16H14N2O5/c1-22-15(20)11-6-12(16(21)23-2)8-13(7-11)18-14(19)10-4-3-5-17-9-10/h3-9H,1-2H3,(H,18,19)
InChIKeyYXLPXKCMLHKEHE-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.91
Rot. Bonds4

About dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate

dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate (PubChem CID 738262) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate
PubChem CID738262
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namedimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccnc2)cc(C(=O)OC)c1
InChIInChI=1S/C16H14N2O5/c1-22-15(20)11-6-12(16(21)23-2)8-13(7-11)18-14(19)10-4-3-5-17-9-10/h3-9H,1-2H3,(H,18,19)
InChIKeyYXLPXKCMLHKEHE-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 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate (CID 738262) is dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cccnc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate?
The InChIKey is YXLPXKCMLHKEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-22-15(20)11-6-12(16(21)23-2)8-13(7-11)18-14(19)10-4-3-5-17-9-10/h3-9H,1-2H3,(H,18,19).
What are the key properties of dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(pyridine-3-carbonylamino)benzene-1,3-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 5-(pyridine-3-carbonylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 738262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).