(2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one

C13H15NO2 — CID 849761

IUPAC(2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one
SMILESCc1ccc(NC2=CC(=O)O[C@@H](C)C2)cc1
InChIInChI=1S/C13H15NO2/c1-9-3-5-11(6-4-9)14-12-7-10(2)16-13(15)8-12/h3-6,8,10,14H,7H2,1-2H3/t10-/m0/s1
InChIKeyBMXLBENZQWZURO-JTQLQIEISA-N
MW217.27 g/mol
LogP2.63
Rot. Bonds2

About (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one

(2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one (PubChem CID 849761) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one
PubChem CID849761
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one
SMILESCc1ccc(NC2=CC(=O)O[C@@H](C)C2)cc1
InChIInChI=1S/C13H15NO2/c1-9-3-5-11(6-4-9)14-12-7-10(2)16-13(15)8-12/h3-6,8,10,14H,7H2,1-2H3/t10-/m0/s1
InChIKeyBMXLBENZQWZURO-JTQLQIEISA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(3-methylanilino)-2,3-dihydropyran-6-one
CID 5068075
ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468
3-(4-methylanilino)-2H-thiophen-5-one
CID 54440865
6-methyl-1-N,3-N-bis(4-methylphenyl)cyclohexa-1,3-diene-1,3-diamine
CID 143906540
2,7-dimethyl-2,3-dihydrochromen-4-one
CID 584383
4,7-dimethyl-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 16584112
N-dimorpholin-4-ylphosphoryl-4-methylaniline
CID 139064039
ethane;4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)aniline
CID 144542686
4-methyl-N-(4-trimethylsilylphenyl)aniline
CID 66842036
7-methyl-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 16584098
(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109043
(3R)-1-(dimethylamino)-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 789739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one (CID 849761) is (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one is Cc1ccc(NC2=CC(=O)O[C@@H](C)C2)cc1.
What is the InChIKey of (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one?
The InChIKey is BMXLBENZQWZURO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-3-5-11(6-4-9)14-12-7-10(2)16-13(15)8-12/h3-6,8,10,14H,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one?
(2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one has a molecular weight of 217.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one is sourced from PubChem (CID 849761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).