3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

C12H9ClN2O3 — CID 135488657

IUPAC3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2ccc(Cl)cn2)c(=O)o1
InChIInChI=1S/C12H9ClN2O3/c1-7-4-10(16)9(12(17)18-7)6-15-11-3-2-8(13)5-14-11/h2-6,16H,1H3/b15-6+
InChIKeySHWYQBIXGOTBNU-GIDUJCDVSA-N
MW264.67 g/mol
LogP2.45
Rot. Bonds2

About 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135488657) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135488657
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2ccc(Cl)cn2)c(=O)o1
InChIInChI=1S/C12H9ClN2O3/c1-7-4-10(16)9(12(17)18-7)6-15-11-3-2-8(13)5-14-11/h2-6,16H,1H3/b15-6+
InChIKeySHWYQBIXGOTBNU-GIDUJCDVSA-N
XLogP2.45
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloropyridin-2-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
CID 3370368
(E)-3-(5-Chloro-2-guanidino-pyridin-3-yl)-acrylic acid
CID 44298377
3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one
CID 135716095
4-hydroxy-6-methyl-3-[(E)-(2-pyridylimino)methyl]-2H-pyran-2-one
CID 135422423
6-methyl-3-{[(6-methylpyridin-2-yl)amino]methylidene}-3,4-dihydro-2H-pyran-2,4-dione
CID 135443207
6-Methyl-3-[(2-pyridylamino)methylene]pyran-2,4-dione
CID 135415387
(Z)-6-methyl-3-(((6-methylpyridin-2-yl)amino)methylene)-2H-pyran-2,4(3H)-dione
CID 135415548
3-[5-Chloro-2-(diaminomethylideneamino)-3-pyridinyl]prop-2-enoic acid
CID 49823365
ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate
CID 135023900
2-Amino-5-chloropyridine-fumaric acid (1/2)
CID 139060885
Ethyl 5,5,5-trichloro-2-hydroxy-4-oxo-3-(pyridin-2-yliminomethyl)pent-2-enoate
CID 178341655
3-{[(5-Chloro-2-pyridyl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione
CID 135399182

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (CID 135488657) is 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(/C=N/c2ccc(Cl)cn2)c(=O)o1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is SHWYQBIXGOTBNU-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-7-4-10(16)9(12(17)18-7)6-15-11-3-2-8(13)5-14-11/h2-6,16H,1H3/b15-6+.
What are the key properties of 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 264.67 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135488657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).