4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine

C13H8N2O3 — CID 83919410

IUPAC4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine
SMILESO=C=Nc1cnccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H8N2O3/c16-7-15-11-6-14-4-3-10(11)9-1-2-12-13(5-9)18-8-17-12/h1-6H,8H2
InChIKeyQSIZABAZCGKUQV-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.44
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine

4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine (PubChem CID 83919410) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine
PubChem CID83919410
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine
SMILESO=C=Nc1cnccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H8N2O3/c16-7-15-11-6-14-4-3-10(11)9-1-2-12-13(5-9)18-8-17-12/h1-6H,8H2
InChIKeyQSIZABAZCGKUQV-UHFFFAOYSA-N
XLogP2.44
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole
CID 83918372
[4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate
CID 86699962
2-[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]-3-cyclopentyl-1,3-thiazolidin-4-one
CID 10451674
5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid
CID 169355913
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299
N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine
CID 82582591
4-(1,3-benzodioxol-5-yl)-3-pyridin-3-yl-1,2-oxazol-5-amine
CID 43336149
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazine
CID 113428335
4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
CID 146252856
2-[4-(1,3-benzodioxol-5-yl)-3-pyridin-4-ylpyrazol-1-yl]ethanol
CID 11638140
4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 155202227

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine (CID 83919410) is 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine is O=C=Nc1cnccc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine?
The InChIKey is QSIZABAZCGKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-7-15-11-6-14-4-3-10(11)9-1-2-12-13(5-9)18-8-17-12/h1-6H,8H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine?
4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine has a molecular weight of 240.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine is sourced from PubChem (CID 83919410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).