1-isoquinolin-6-ylpentane-2,4-dione

C14H13NO2 — CID 159448998

IUPAC1-isoquinolin-6-ylpentane-2,4-dione
SMILESCC(=O)CC(=O)Cc1ccc2cnccc2c1
InChIInChI=1S/C14H13NO2/c1-10(16)6-14(17)8-11-2-3-13-9-15-5-4-12(13)7-11/h2-5,7,9H,6,8H2,1H3
InChIKeyLTCTXJYXNYXHIR-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.33
Rot. Bonds4

About 1-isoquinolin-6-ylpentane-2,4-dione

1-isoquinolin-6-ylpentane-2,4-dione (PubChem CID 159448998) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-isoquinolin-6-ylpentane-2,4-dione.

Molecular Properties

Compound Name1-isoquinolin-6-ylpentane-2,4-dione
PubChem CID159448998
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-isoquinolin-6-ylpentane-2,4-dione
SMILESCC(=O)CC(=O)Cc1ccc2cnccc2c1
InChIInChI=1S/C14H13NO2/c1-10(16)6-14(17)8-11-2-3-13-9-15-5-4-12(13)7-11/h2-5,7,9H,6,8H2,1H3
InChIKeyLTCTXJYXNYXHIR-UHFFFAOYSA-N
XLogP2.33
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-isoquinolin-6-ylacetic acid
CID 19098542
1-isoquinolin-6-yl-4-phenylbutan-2-one
CID 58367623
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one
CID 58367625
2-(isoquinolin-6-ylmethylamino)-N-methylacetamide
CID 107037794
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
N-ethylisoquinoline-6-carboxamide
CID 110485080
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009
1-(3-chloro-4-pyridinyl)-3-naphthalen-2-ylpropan-2-one
CID 105107606
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-6-ylpentane-2,4-dione?
The IUPAC name of 1-isoquinolin-6-ylpentane-2,4-dione (CID 159448998) is 1-isoquinolin-6-ylpentane-2,4-dione.
What is the SMILES notation for 1-isoquinolin-6-ylpentane-2,4-dione?
The canonical SMILES for 1-isoquinolin-6-ylpentane-2,4-dione is CC(=O)CC(=O)Cc1ccc2cnccc2c1.
What is the InChIKey of 1-isoquinolin-6-ylpentane-2,4-dione?
The InChIKey is LTCTXJYXNYXHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10(16)6-14(17)8-11-2-3-13-9-15-5-4-12(13)7-11/h2-5,7,9H,6,8H2,1H3.
What are the key properties of 1-isoquinolin-6-ylpentane-2,4-dione?
1-isoquinolin-6-ylpentane-2,4-dione has a molecular weight of 227.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-6-ylpentane-2,4-dione is sourced from PubChem (CID 159448998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).