methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate

C17H14ClN3O4 — CID 135619866

IUPACmethyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
SMILESCOC(=O)c1cc(/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)ccc1Cl
InChIInChI=1S/C17H14ClN3O4/c1-9-12(7-19)15(22)21(2)16(23)13(9)8-20-10-4-5-14(18)11(6-10)17(24)25-3/h4-6,8,23H,1-3H3/b20-8+
InChIKeySXHLYURJZQCMOB-DNTJNYDQSA-N
MW359.77 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate

methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate (PubChem CID 135619866) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
PubChem CID135619866
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Namemethyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
SMILESCOC(=O)c1cc(/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)ccc1Cl
InChIInChI=1S/C17H14ClN3O4/c1-9-12(7-19)15(22)21(2)16(23)13(9)8-20-10-4-5-14(18)11(6-10)17(24)25-3/h4-6,8,23H,1-3H3/b20-8+
InChIKeySXHLYURJZQCMOB-DNTJNYDQSA-N
XLogP2.46
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 3460140
methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate
CID 135981147
6-hydroxy-1,4-dimethyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
CID 5127810
5-[(3,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135669081
4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N-methylbenzenesulfonamide
CID 5095728
5-[[2-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 5080155
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668793
5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 4194159
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668731
4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide
CID 1021405
methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628478
(1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea
CID 135615433

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate (CID 135619866) is methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate is COC(=O)c1cc(/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
The InChIKey is SXHLYURJZQCMOB-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-9-12(7-19)15(22)21(2)16(23)13(9)8-20-10-4-5-14(18)11(6-10)17(24)25-3/h4-6,8,23H,1-3H3/b20-8+.
What are the key properties of methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate has a molecular weight of 359.77 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate is sourced from PubChem (CID 135619866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).