methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate

C13H10N2O4 — CID 118705751

IUPACmethyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(NC2=CC(=O)C=CC2=O)n1
InChIInChI=1S/C13H10N2O4/c1-19-13(18)9-3-2-4-12(14-9)15-10-7-8(16)5-6-11(10)17/h2-7H,1H3,(H,14,15)
InChIKeyMKIXJHBBMITGPC-UHFFFAOYSA-N
MW258.23 g/mol
LogP0.87
Rot. Bonds3

About methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate

methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate (PubChem CID 118705751) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate
PubChem CID118705751
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Namemethyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(NC2=CC(=O)C=CC2=O)n1
InChIInChI=1S/C13H10N2O4/c1-19-13(18)9-3-2-4-12(14-9)15-10-7-8(16)5-6-11(10)17/h2-7H,1H3,(H,14,15)
InChIKeyMKIXJHBBMITGPC-UHFFFAOYSA-N
XLogP0.87
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate (CID 118705751) is methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate is COC(=O)c1cccc(NC2=CC(=O)C=CC2=O)n1.
What is the InChIKey of methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate?
The InChIKey is MKIXJHBBMITGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-19-13(18)9-3-2-4-12(14-9)15-10-7-8(16)5-6-11(10)17/h2-7H,1H3,(H,14,15).
What are the key properties of methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate?
methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate has a molecular weight of 258.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 118705751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).