4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C15H12F2N2O4 — CID 135855273

IUPAC4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/c2ccc3c(c2)OC(F)(F)O3)c1O
InChIInChI=1S/C15H12F2N2O4/c1-8-14(21)11(9(7-20)5-18-8)6-19-10-2-3-12-13(4-10)23-15(16,17)22-12/h2-6,20-21H,7H2,1H3/b19-6+
InChIKeyRONYCQIMFVWSGP-KPSZGOFPSA-N
MW322.27 g/mol
LogP2.66
Rot. Bonds3

About 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 135855273) has the molecular formula C15H12F2N2O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID135855273
Molecular FormulaC15H12F2N2O4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/c2ccc3c(c2)OC(F)(F)O3)c1O
InChIInChI=1S/C15H12F2N2O4/c1-8-14(21)11(9(7-20)5-18-8)6-19-10-2-3-12-13(4-10)23-15(16,17)22-12/h2-6,20-21H,7H2,1H3/b19-6+
InChIKeyRONYCQIMFVWSGP-KPSZGOFPSA-N
XLogP2.66
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol
CID 135828772
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 135828600
5-(hydroxymethyl)-2-methyl-4-[(4-methylphenyl)iminomethyl]pyridin-3-ol;phosphoric acid
CID 172694491
4-[(4-bromo-2-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828774
5-(hydroxymethyl)-2-methyl-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]pyridin-3-ol
CID 135828932
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 135828634
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 135680362
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 171109663
4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828789
4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135775170

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 135855273) is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(/C=N/c2ccc3c(c2)OC(F)(F)O3)c1O.
What is the InChIKey of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is RONYCQIMFVWSGP-KPSZGOFPSA-N. The full InChI is InChI=1S/C15H12F2N2O4/c1-8-14(21)11(9(7-20)5-18-8)6-19-10-2-3-12-13(4-10)23-15(16,17)22-12/h2-6,20-21H,7H2,1H3/b19-6+.
What are the key properties of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 322.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 135855273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).