ethane;5-iodo-6-methyl-5H-isoquinolin-1-one

C12H14INO — CID 123370277

IUPACethane;5-iodo-6-methyl-5H-isoquinolin-1-one
SMILESCC.CC1=CC=C2C(=O)N=CC=C2C1I
InChIInChI=1S/C10H8INO.C2H6/c1-6-2-3-8-7(9(6)11)4-5-12-10(8)13;1-2/h2-5,9H,1H3;1-2H3
InChIKeyMIJIJDWTPNPSKH-UHFFFAOYSA-N
MW315.15 g/mol
LogP3.24
Rot. Bonds

About ethane;5-iodo-6-methyl-5H-isoquinolin-1-one

ethane;5-iodo-6-methyl-5H-isoquinolin-1-one (PubChem CID 123370277) has the molecular formula C12H14INO and a molecular weight of 315.15 g/mol. Its IUPAC name is ethane;5-iodo-6-methyl-5H-isoquinolin-1-one.

Molecular Properties

Compound Nameethane;5-iodo-6-methyl-5H-isoquinolin-1-one
PubChem CID123370277
Molecular FormulaC12H14INO
Molecular Weight315.15 g/mol
Exact Mass315.01
IUPAC Nameethane;5-iodo-6-methyl-5H-isoquinolin-1-one
SMILESCC.CC1=CC=C2C(=O)N=CC=C2C1I
InChIInChI=1S/C10H8INO.C2H6/c1-6-2-3-8-7(9(6)11)4-5-12-10(8)13;1-2/h2-5,9H,1H3;1-2H3
InChIKeyMIJIJDWTPNPSKH-UHFFFAOYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,5-Dihydroisoquinolinone
CID 141331472
6-methyl-5H-isoquinolin-1-one
CID 91415570
5-methyl-5H-isoquinolin-1-one
CID 91571244
3-Butylpyrrol-2-one
CID 140993562
Benzo[f]isoquinoline-4,9-dione
CID 177709939
8-iodo-7-methyl-8H-quinazolin-4-one
CID 71304100
10aH-benzo[f]isoquinolin-4-one
CID 71650484
5-(Oxomethylidene)isoquinolin-1-one
CID 74819600
5-Methylideneisoquinolin-1-one
CID 76844803
5-amino-6-methyl-5H-isoquinolin-1-one
CID 123220361
5-iodo-6-methyl-5H-isoquinolin-1-one
CID 123370278
5-Methyliminoisoquinolin-1-one
CID 168006175

Frequently Asked Questions

What is the IUPAC name of ethane;5-iodo-6-methyl-5H-isoquinolin-1-one?
The IUPAC name of ethane;5-iodo-6-methyl-5H-isoquinolin-1-one (CID 123370277) is ethane;5-iodo-6-methyl-5H-isoquinolin-1-one.
What is the SMILES notation for ethane;5-iodo-6-methyl-5H-isoquinolin-1-one?
The canonical SMILES for ethane;5-iodo-6-methyl-5H-isoquinolin-1-one is CC.CC1=CC=C2C(=O)N=CC=C2C1I.
What is the InChIKey of ethane;5-iodo-6-methyl-5H-isoquinolin-1-one?
The InChIKey is MIJIJDWTPNPSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO.C2H6/c1-6-2-3-8-7(9(6)11)4-5-12-10(8)13;1-2/h2-5,9H,1H3;1-2H3.
What are the key properties of ethane;5-iodo-6-methyl-5H-isoquinolin-1-one?
ethane;5-iodo-6-methyl-5H-isoquinolin-1-one has a molecular weight of 315.15 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-iodo-6-methyl-5H-isoquinolin-1-one is sourced from PubChem (CID 123370277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).