4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C16H17ClN2O4 — CID 135828789

IUPAC4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCOc1cc(/N=C/c2c(CO)cnc(C)c2O)c(OC)cc1Cl
InChIInChI=1S/C16H17ClN2O4/c1-9-16(21)11(10(8-20)6-18-9)7-19-13-5-14(22-2)12(17)4-15(13)23-3/h4-7,20-21H,8H2,1-3H3/b19-7+
InChIKeyQOVBJDXSBMZMQK-FBCYGCLPSA-N
MW336.78 g/mol
LogP3.01
Rot. Bonds5

About 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 135828789) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID135828789
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCOc1cc(/N=C/c2c(CO)cnc(C)c2O)c(OC)cc1Cl
InChIInChI=1S/C16H17ClN2O4/c1-9-16(21)11(10(8-20)6-18-9)7-19-13-5-14(22-2)12(17)4-15(13)23-3/h4-7,20-21H,8H2,1-3H3/b19-7+
InChIKeyQOVBJDXSBMZMQK-FBCYGCLPSA-N
XLogP3.01
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.01
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

3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 135828646
4-[(4-bromo-2-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828774
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828603
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 135560845
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
4-[(2,4-dichlorophenyl)methyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828586
N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
CID 135828796
5-(hydroxymethyl)-2-methyl-4-[(4-methylphenyl)iminomethyl]pyridin-3-ol;phosphoric acid
CID 172694491
4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828678
3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135673647
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 135828789) is 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is COc1cc(/N=C/c2c(CO)cnc(C)c2O)c(OC)cc1Cl.
What is the InChIKey of 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is QOVBJDXSBMZMQK-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-9-16(21)11(10(8-20)6-18-9)7-19-13-5-14(22-2)12(17)4-15(13)23-3/h4-7,20-21H,8H2,1-3H3/b19-7+.
What are the key properties of 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 336.78 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 135828789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).