N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide

C14H13N3O4 — CID 23661790

IUPACN-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide
SMILESCC1=CC(=O)C(/C(C)=N/NC(=O)c2ccncc2)C(=O)O1
InChIInChI=1S/C14H13N3O4/c1-8-7-11(18)12(14(20)21-8)9(2)16-17-13(19)10-3-5-15-6-4-10/h3-7,12H,1-2H3,(H,17,19)/b16-9+
InChIKeyLNVBSFRRBYMQJJ-CXUHLZMHSA-N
MW287.27 g/mol
LogP0.83
Rot. Bonds3

About N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide

N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide (PubChem CID 23661790) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide
PubChem CID23661790
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC NameN-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide
SMILESCC1=CC(=O)C(/C(C)=N/NC(=O)c2ccncc2)C(=O)O1
InChIInChI=1S/C14H13N3O4/c1-8-7-11(18)12(14(20)21-8)9(2)16-17-13(19)10-3-5-15-6-4-10/h3-7,12H,1-2H3,(H,17,19)/b16-9+
InChIKeyLNVBSFRRBYMQJJ-CXUHLZMHSA-N
XLogP0.83
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide (CID 23661790) is N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide is CC1=CC(=O)C(/C(C)=N/NC(=O)c2ccncc2)C(=O)O1.
What is the InChIKey of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide?
The InChIKey is LNVBSFRRBYMQJJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8-7-11(18)12(14(20)21-8)9(2)16-17-13(19)10-3-5-15-6-4-10/h3-7,12H,1-2H3,(H,17,19)/b16-9+.
What are the key properties of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide?
N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide has a molecular weight of 287.27 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 23661790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).