(4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one

C13H19NO2 — CID 139073181

IUPAC(4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one
SMILESCC(=O)CCC1=C2NC(=O)CC[C@@H]2CCC1
InChIInChI=1S/C13H19NO2/c1-9(15)5-6-10-3-2-4-11-7-8-12(16)14-13(10)11/h11H,2-8H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyHXCWRNMGNJNFQP-NSHDSACASA-N
MW221.30 g/mol
LogP2.32
Rot. Bonds3

About (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one

(4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one (PubChem CID 139073181) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one
PubChem CID139073181
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one
SMILESCC(=O)CCC1=C2NC(=O)CC[C@@H]2CCC1
InChIInChI=1S/C13H19NO2/c1-9(15)5-6-10-3-2-4-11-7-8-12(16)14-13(10)11/h11H,2-8H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyHXCWRNMGNJNFQP-NSHDSACASA-N
XLogP2.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one?
The IUPAC name of (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one (CID 139073181) is (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one.
What is the SMILES notation for (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one?
The canonical SMILES for (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one is CC(=O)CCC1=C2NC(=O)CC[C@@H]2CCC1.
What is the InChIKey of (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one?
The InChIKey is HXCWRNMGNJNFQP-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(15)5-6-10-3-2-4-11-7-8-12(16)14-13(10)11/h11H,2-8H2,1H3,(H,14,16)/t11-/m0/s1.
What are the key properties of (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one?
(4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-(3-oxobutyl)-3,4,4a,5,6,7-hexahydro-1H-quinolin-2-one is sourced from PubChem (CID 139073181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).