N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide

C14H11N3O3 — CID 6907900

IUPACN-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O3/c18-14(17-16-8-10-3-5-15-6-4-10)11-1-2-12-13(7-11)20-9-19-12/h1-8H,9H2,(H,17,18)/b16-8+
InChIKeyXASREJOFUMHHHU-LZYBPNLTSA-N
MW269.26 g/mol
LogP1.57
Rot. Bonds3

About N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6907900) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6907900
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC NameN-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O3/c18-14(17-16-8-10-3-5-15-6-4-10)11-1-2-12-13(7-11)20-9-19-12/h1-8H,9H2,(H,17,18)/b16-8+
InChIKeyXASREJOFUMHHHU-LZYBPNLTSA-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-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
N'-[(E)-(4-methoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 5390727
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 6321940
Acetic acid 2-methoxy-4-[(pyridine-4-carbonyl)-hydrazonomethyl]-phenyl ester
CID 6871707
Nicotinic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
CID 6862671
N'-(3-Methoxybenzylidene)isonicotinohydrazide
CID 6787085
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
(E)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 5717398

Frequently Asked Questions

What is the IUPAC name of N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6907900) is N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/c1ccncc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XASREJOFUMHHHU-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-14(17-16-8-10-3-5-15-6-4-10)11-1-2-12-13(7-11)20-9-19-12/h1-8H,9H2,(H,17,18)/b16-8+.
What are the key properties of N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-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)-pyridin-4-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6907900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).