(3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one

C14H17NO2 — CID 161082194

IUPAC(3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCCCC(=O)c1cccc2c1C[C@H](C)C(=O)N2
InChIInChI=1S/C14H17NO2/c1-3-5-13(16)10-6-4-7-12-11(10)8-9(2)14(17)15-12/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyUGBCOAJPSINASD-VIFPVBQESA-N
MW231.29 g/mol
LogP2.80
Rot. Bonds3

About (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one

(3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 161082194) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID161082194
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCCCC(=O)c1cccc2c1C[C@H](C)C(=O)N2
InChIInChI=1S/C14H17NO2/c1-3-5-13(16)10-6-4-7-12-11(10)8-9(2)14(17)15-12/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyUGBCOAJPSINASD-VIFPVBQESA-N
XLogP2.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one (CID 161082194) is (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one is CCCC(=O)c1cccc2c1C[C@H](C)C(=O)N2.
What is the InChIKey of (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is UGBCOAJPSINASD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-5-13(16)10-6-4-7-12-11(10)8-9(2)14(17)15-12/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one?
(3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 231.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 161082194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).