1,4-dimethyl-2H-isoquinolin-3-one

C11H11NO — CID 15252083

IUPAC1,4-dimethyl-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(C)c2ccccc12
InChIInChI=1S/C11H11NO/c1-7-9-5-3-4-6-10(9)8(2)12-11(7)13/h3-6H,1-2H3,(H,12,13)
InChIKeyVRVROCJITRDLPQ-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.14
Rot. Bonds

About 1,4-dimethyl-2H-isoquinolin-3-one

1,4-dimethyl-2H-isoquinolin-3-one (PubChem CID 15252083) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 1,4-dimethyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1,4-dimethyl-2H-isoquinolin-3-one
PubChem CID15252083
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name1,4-dimethyl-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(C)c2ccccc12
InChIInChI=1S/C11H11NO/c1-7-9-5-3-4-6-10(9)8(2)12-11(7)13/h3-6H,1-2H3,(H,12,13)
InChIKeyVRVROCJITRDLPQ-UHFFFAOYSA-N
XLogP2.14
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,5,6,7,8-Hexahydroquinolin-2-one
CID 264106
1,8-Dimethylisoquinolin-3-ol
CID 3238513
1,6-Dimethylisoquinolin-3-ol
CID 3240963
1-Methylisoquinolin-3-ol
CID 3242031
1,6,8-Trimethylisoquinolin-3-ol
CID 3237710
4,6-Dimethylpyridin-2-ol
CID 226288
4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile
CID 2728467
(E)-N-[(E)-but-2-en-2-yl]-2-ethenylbut-2-enamide
CID 44386608
5,6-Dimethyl-2-pyridone
CID 119785
4-Methyl-5,6,7,8-tetrahydroquinolin-2(1h)-one
CID 289263
6-Isopropylpyridin-2(1H)-one
CID 12354335
3,4,5,6-Tetramethylpyridin-2(1H)-one
CID 13433062

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2H-isoquinolin-3-one?
The IUPAC name of 1,4-dimethyl-2H-isoquinolin-3-one (CID 15252083) is 1,4-dimethyl-2H-isoquinolin-3-one.
What is the SMILES notation for 1,4-dimethyl-2H-isoquinolin-3-one?
The canonical SMILES for 1,4-dimethyl-2H-isoquinolin-3-one is Cc1[nH]c(=O)c(C)c2ccccc12.
What is the InChIKey of 1,4-dimethyl-2H-isoquinolin-3-one?
The InChIKey is VRVROCJITRDLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-7-9-5-3-4-6-10(9)8(2)12-11(7)13/h3-6H,1-2H3,(H,12,13).
What are the key properties of 1,4-dimethyl-2H-isoquinolin-3-one?
1,4-dimethyl-2H-isoquinolin-3-one has a molecular weight of 173.21 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2H-isoquinolin-3-one is sourced from PubChem (CID 15252083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).