2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one

C13H12ClNO3 — CID 130424162

IUPAC2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one
SMILESCN(Cc1cc(=O)c(O)co1)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClNO3/c1-15(10-4-2-3-9(14)5-10)7-11-6-12(16)13(17)8-18-11/h2-6,8,17H,7H2,1H3
InChIKeyNRFOKKMQLWPBRI-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.64
Rot. Bonds3

About 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one

2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one (PubChem CID 130424162) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one
PubChem CID130424162
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one
SMILESCN(Cc1cc(=O)c(O)co1)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClNO3/c1-15(10-4-2-3-9(14)5-10)7-11-6-12(16)13(17)8-18-11/h2-6,8,17H,7H2,1H3
InChIKeyNRFOKKMQLWPBRI-UHFFFAOYSA-N
XLogP2.64
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one
CID 130407819
2-[(6-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N,N-diethylacetamide
CID 16810505
5-hydroxy-2-[(N-methylanilino)methyl]pyran-4-one
CID 130407634
2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one
CID 130407896
2-[(4-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one
CID 130407903
2-((6-((4-(3-chlorophenyl)piperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)acetonitrile
CID 7178486
Methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
CID 7178473
3-(2-(4-(3-chlorophenyl)piperazin-1-yl)-2-oxoethoxy)-2-methyl-4H-pyran-4-one
CID 49657080
Ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
CID 7178480
2-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 11313645
2-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 11371064
N-(3-chlorophenyl)-2-((1-(2-methoxyethyl)-2-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy)acetamide
CID 52901828

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one (CID 130424162) is 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one is CN(Cc1cc(=O)c(O)co1)c1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one?
The InChIKey is NRFOKKMQLWPBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-15(10-4-2-3-9(14)5-10)7-11-6-12(16)13(17)8-18-11/h2-6,8,17H,7H2,1H3.
What are the key properties of 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one?
2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one has a molecular weight of 265.70 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 130424162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).