6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one

C14H14ClN3O3 — CID 135771045

IUPAC6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one
SMILESCOc1cc(/C=N/n2c(N)cc(C)cc2=O)cc(Cl)c1O
InChIInChI=1S/C14H14ClN3O3/c1-8-3-12(16)18(13(19)4-8)17-7-9-5-10(15)14(20)11(6-9)21-2/h3-7,20H,16H2,1-2H3/b17-7+
InChIKeyBRWOHXQORXRGIV-REZTVBANSA-N
MW307.74 g/mol
LogP1.99
Rot. Bonds3

About 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one

6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one (PubChem CID 135771045) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one.

Molecular Properties

Compound Name6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one
PubChem CID135771045
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one
SMILESCOc1cc(/C=N/n2c(N)cc(C)cc2=O)cc(Cl)c1O
InChIInChI=1S/C14H14ClN3O3/c1-8-3-12(16)18(13(19)4-8)17-7-9-5-10(15)14(20)11(6-9)21-2/h3-7,20H,16H2,1-2H3/b17-7+
InChIKeyBRWOHXQORXRGIV-REZTVBANSA-N
XLogP1.99
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-methyl-1-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-one
CID 9024377
6-amino-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-4-methylpyridin-2-one
CID 23376478
6-amino-1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylpyridin-2-one
CID 23376474
4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-methoxy-6-nitrophenolate
CID 9024841
6-amino-1-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one
CID 9024571
6-amino-1-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one
CID 9024562
4,6-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-one
CID 909654
6-amino-4-methyl-1-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]pyridin-2-one
CID 9024403
(1R,2R,6S,7R)-4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137140711
6-amino-1-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one
CID 9024559
6-amino-1-[(2,6-dichlorophenyl)methylideneamino]-4-methylpyridin-2-one
CID 23376464
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethylpyridin-2-one
CID 909670

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one?
The IUPAC name of 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one (CID 135771045) is 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one.
What is the SMILES notation for 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one?
The canonical SMILES for 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one is COc1cc(/C=N/n2c(N)cc(C)cc2=O)cc(Cl)c1O.
What is the InChIKey of 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one?
The InChIKey is BRWOHXQORXRGIV-REZTVBANSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8-3-12(16)18(13(19)4-8)17-7-9-5-10(15)14(20)11(6-9)21-2/h3-7,20H,16H2,1-2H3/b17-7+.
What are the key properties of 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one?
6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one has a molecular weight of 307.74 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one is sourced from PubChem (CID 135771045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).