3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one

C15H17NO3 — CID 71324136

IUPAC3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one
SMILESCOc1c(CC2OC2(C)C)c(=O)[nH]c2ccccc12
InChIInChI=1S/C15H17NO3/c1-15(2)12(19-15)8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)17/h4-7,12H,8H2,1-3H3,(H,16,17)
InChIKeyLYGMWXVYIDHBIT-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.26
Rot. Bonds3

About 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one

3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one (PubChem CID 71324136) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one
PubChem CID71324136
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one
SMILESCOc1c(CC2OC2(C)C)c(=O)[nH]c2ccccc12
InChIInChI=1S/C15H17NO3/c1-15(2)12(19-15)8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)17/h4-7,12H,8H2,1-3H3,(H,16,17)
InChIKeyLYGMWXVYIDHBIT-UHFFFAOYSA-N
XLogP2.26
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol
CID 162850257
4-methoxy-3-thiophen-3-yl-1H-quinolin-2-one
CID 14001220
3,4-bis(2-methoxyethoxy)-1H-quinolin-2-one
CID 141273048
8,9-dimethoxy-5H-phenanthridin-6-one
CID 12703535
(11S,12S,13S,14R)-13,15,15-trimethyl-12-(3,4,5-trimethoxyphenyl)-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one
CID 162922318
3-(1-hydroxy-3-methylbut-2-enyl)-4-methoxy-1H-quinolin-2-one
CID 131853571
4-(4-bromophenyl)-3-methoxy-1H-quinolin-2-one
CID 142438214
3-heptyl-4-methyl-1H-quinolin-2-one
CID 70126082
4-methyl-3-pentyl-1H-quinolin-2-one
CID 46708124
(2-oxo-3-prop-2-enyl-1H-quinolin-4-yl) acetate
CID 110273113
(11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
CID 90655939
(1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol
CID 72705961

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one (CID 71324136) is 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one is COc1c(CC2OC2(C)C)c(=O)[nH]c2ccccc12.
What is the InChIKey of 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one?
The InChIKey is LYGMWXVYIDHBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)12(19-15)8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)17/h4-7,12H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one?
3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 71324136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).