2,4-dihydro-1H-isoquinolin-3-one;ethane;methane

C14H25NO — CID 158727662

IUPAC2,4-dihydro-1H-isoquinolin-3-one;ethane;methane
SMILESC.CC.CC.O=C1Cc2ccccc2CN1
InChIInChI=1S/C9H9NO.2C2H6.CH4/c11-9-5-7-3-1-2-4-8(7)6-10-9;2*1-2;/h1-4H,5-6H2,(H,10,11);2*1-2H3;1H4
InChIKeyIKSCTGXXLVCAPK-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.55
Rot. Bonds

About 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane

2,4-dihydro-1H-isoquinolin-3-one;ethane;methane (PubChem CID 158727662) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane.

Molecular Properties

Compound Name2,4-dihydro-1H-isoquinolin-3-one;ethane;methane
PubChem CID158727662
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name2,4-dihydro-1H-isoquinolin-3-one;ethane;methane
SMILESC.CC.CC.O=C1Cc2ccccc2CN1
InChIInChI=1S/C9H9NO.2C2H6.CH4/c11-9-5-7-3-1-2-4-8(7)6-10-9;2*1-2;/h1-4H,5-6H2,(H,10,11);2*1-2H3;1H4
InChIKeyIKSCTGXXLVCAPK-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-iodo-2,4-dihydro-1H-isoquinolin-3-one
CID 143496799
CID 163987538
CID 163987538
7-benzyl-2,4-dihydro-1H-isoquinolin-3-one
CID 139839851
1,3-dihydroindol-2-one;ethane
CID 54350510
methanamine;2,4,5,6-tetrahydro-1H-2-benzazocin-3-one
CID 143489606
ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one
CID 91439303
8-amino-2,4-dihydro-1H-isoquinolin-3-one
CID 124925857
aziridin-2-one;naphthalene
CID 20975737
ethane;4H-isoquinoline-1,3-dione
CID 91307302
2,3-dihydroisoindol-1-one;methane
CID 161271775
bicyclo[4.1.0]hepta-1,3,5-triene;methane
CID 157397080
3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 135742200

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane?
The IUPAC name of 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane (CID 158727662) is 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane.
What is the SMILES notation for 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane?
The canonical SMILES for 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane is C.CC.CC.O=C1Cc2ccccc2CN1.
What is the InChIKey of 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane?
The InChIKey is IKSCTGXXLVCAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.2C2H6.CH4/c11-9-5-7-3-1-2-4-8(7)6-10-9;2*1-2;/h1-4H,5-6H2,(H,10,11);2*1-2H3;1H4.
What are the key properties of 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane?
2,4-dihydro-1H-isoquinolin-3-one;ethane;methane has a molecular weight of 223.36 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydro-1H-isoquinolin-3-one;ethane;methane is sourced from PubChem (CID 158727662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).