N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide

C14H11N3O3 — CID 143910152

IUPACN-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide
SMILESN/C(=N\C(=O)c1ccc2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C14H11N3O3/c15-13(9-3-5-16-6-4-9)17-14(18)10-1-2-11-12(7-10)20-8-19-11/h1-7H,8H2,(H2,15,17,18)
InChIKeyJYBVRCIIRGJLIY-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.36
Rot. Bonds2

About N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide

N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide (PubChem CID 143910152) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide
PubChem CID143910152
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC NameN-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide
SMILESN/C(=N\C(=O)c1ccc2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C14H11N3O3/c15-13(9-3-5-16-6-4-9)17-14(18)10-1-2-11-12(7-10)20-8-19-11/h1-7H,8H2,(H2,15,17,18)
InChIKeyJYBVRCIIRGJLIY-UHFFFAOYSA-N
XLogP1.36
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[amino(pyridin-4-yl)methylidene]-3-(dimethylamino)benzamide
CID 143910294
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
N'-hydrazinyl-1,3-benzodioxole-5-carboximidamide
CID 144611509
CID 59303845
CID 59303845
N-(diaminomethylidene)pyridine-4-carboxamide
CID 14045774
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
CID 3442200
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984

Frequently Asked Questions

What is the IUPAC name of N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide (CID 143910152) is N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide is N/C(=N\C(=O)c1ccc2c(c1)OCO2)c1ccncc1.
What is the InChIKey of N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JYBVRCIIRGJLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-13(9-3-5-16-6-4-9)17-14(18)10-1-2-11-12(7-10)20-8-19-11/h1-7H,8H2,(H2,15,17,18).
What are the key properties of N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide?
N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide has a molecular weight of 269.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 143910152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).