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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Related Compounds

(E)-N'-(4'-Hydroxy-3-methoxybenzylidene)isonicotinohydrazide (3g)
CID 135412163
Verazide
CID 9574235
N'-(3-Ethoxy-2-hydroxybenzylidene)nicotinohydrazide
CID 135533166
N'-[(E)-(4-methoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 5390727
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135642283
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-3-pyridinecarboxamide
CID 2161595
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 6321940
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide
CID 6866216
Acetic acid 2-methoxy-4-[(pyridine-4-carbonyl)-hydrazonomethyl]-phenyl ester
CID 6871707
(E)-N'-(2-hydroxy-3-methoxybenzylidene)isonicotinohydrazide
CID 135439994
Verazidum
CID 162228
3-methoxy-N'-(3-pyridinylcarbonyl)benzohydrazide
CID 789910

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).