N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide

C14H11N3O3 — CID 6862671

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cccnc1
InChIInChI=1S/C14H11N3O3/c18-14(11-2-1-5-15-8-11)17-16-7-10-3-4-12-13(6-10)20-9-19-12/h1-8H,9H2,(H,17,18)/b16-7+
InChIKeyGRDUOCQGQPFYBD-FRKPEAEDSA-N
MW269.26 g/mol
LogP1.57
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide (PubChem CID 6862671) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide
PubChem CID6862671
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cccnc1
InChIInChI=1S/C14H11N3O3/c18-14(11-2-1-5-15-8-11)17-16-7-10-3-4-12-13(6-10)20-9-19-12/h1-8H,9H2,(H,17,18)/b16-7+
InChIKeyGRDUOCQGQPFYBD-FRKPEAEDSA-N
XLogP1.57
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide (CID 6862671) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccnc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide?
The InChIKey is GRDUOCQGQPFYBD-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-14(11-2-1-5-15-8-11)17-16-7-10-3-4-12-13(6-10)20-9-19-12/h1-8H,9H2,(H,17,18)/b16-7+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide has a molecular weight of 269.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6862671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).