3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

C13H10ClNO3 — CID 135449155

IUPAC3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2cccc(Cl)c2)c(=O)o1
InChIInChI=1S/C13H10ClNO3/c1-8-5-12(16)11(13(17)18-8)7-15-10-4-2-3-9(14)6-10/h2-7,16H,1H3/b15-7+
InChIKeyFNPRWJJXZNBYJK-VIZOYTHASA-N
MW263.68 g/mol
LogP3.06
Rot. Bonds2

About 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135449155) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135449155
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Name3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2cccc(Cl)c2)c(=O)o1
InChIInChI=1S/C13H10ClNO3/c1-8-5-12(16)11(13(17)18-8)7-15-10-4-2-3-9(14)6-10/h2-7,16H,1H3/b15-7+
InChIKeyFNPRWJJXZNBYJK-VIZOYTHASA-N
XLogP3.06
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (CID 135449155) is 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(/C=N/c2cccc(Cl)c2)c(=O)o1.
What is the InChIKey of 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is FNPRWJJXZNBYJK-VIZOYTHASA-N. The full InChI is InChI=1S/C13H10ClNO3/c1-8-5-12(16)11(13(17)18-8)7-15-10-4-2-3-9(14)6-10/h2-7,16H,1H3/b15-7+.
What are the key properties of 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 263.68 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135449155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).