1-isoquinolin-3-ylbutan-2-one

C13H13NO — CID 123390749

IUPAC1-isoquinolin-3-ylbutan-2-one
SMILESCCC(=O)Cc1cc2ccccc2cn1
InChIInChI=1S/C13H13NO/c1-2-13(15)8-12-7-10-5-3-4-6-11(10)9-14-12/h3-7,9H,2,8H2,1H3
InChIKeyDYBSEVVPRVXQRV-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.76
Rot. Bonds3

About 1-isoquinolin-3-ylbutan-2-one

1-isoquinolin-3-ylbutan-2-one (PubChem CID 123390749) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-isoquinolin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-isoquinolin-3-ylbutan-2-one
PubChem CID123390749
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-isoquinolin-3-ylbutan-2-one
SMILESCCC(=O)Cc1cc2ccccc2cn1
InChIInChI=1S/C13H13NO/c1-2-13(15)8-12-7-10-5-3-4-6-11(10)9-14-12/h3-7,9H,2,8H2,1H3
InChIKeyDYBSEVVPRVXQRV-UHFFFAOYSA-N
XLogP2.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
CID 83271487
benzene;3-pentylisoquinoline
CID 175224692
1-(5-nitro-2-pyridinyl)butan-2-one
CID 63199129
1-isoquinolin-3-yl-2-phenylethanone
CID 15828622
1-naphthalen-1-ylbutan-2-one
CID 4564544
isoquinolin-3-ylmethanesulfonyl chloride
CID 84801159
3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline
CID 166687668
butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane
CID 143764117
propyl isoquinoline-3-carboxylate
CID 162715167
ethane;4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 155739153
isoquinoline-3-carboxylic acid;rhenium
CID 59015469
anthracene;ethanol;titanium
CID 160763576

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-3-ylbutan-2-one?
The IUPAC name of 1-isoquinolin-3-ylbutan-2-one (CID 123390749) is 1-isoquinolin-3-ylbutan-2-one.
What is the SMILES notation for 1-isoquinolin-3-ylbutan-2-one?
The canonical SMILES for 1-isoquinolin-3-ylbutan-2-one is CCC(=O)Cc1cc2ccccc2cn1.
What is the InChIKey of 1-isoquinolin-3-ylbutan-2-one?
The InChIKey is DYBSEVVPRVXQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-13(15)8-12-7-10-5-3-4-6-11(10)9-14-12/h3-7,9H,2,8H2,1H3.
What are the key properties of 1-isoquinolin-3-ylbutan-2-one?
1-isoquinolin-3-ylbutan-2-one has a molecular weight of 199.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-3-ylbutan-2-one is sourced from PubChem (CID 123390749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).