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

C12H17Cl2NO — CID 91339125

IUPACdichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane
SMILESCC.ClCCl.O=C1NCCc2ccccc21
InChIInChI=1S/C9H9NO.C2H6.CH2Cl2/c11-9-8-4-2-1-3-7(8)5-6-10-9;1-2;2-1-3/h1-4H,5-6H2,(H,10,11);1-2H3;1H2
InChIKeyRAVYNCHRJYQBPY-UHFFFAOYSA-N
MW262.18 g/mol
LogP3.42
Rot. Bonds

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

dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane (PubChem CID 91339125) has the molecular formula C12H17Cl2NO and a molecular weight of 262.18 g/mol. Its IUPAC name is dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane.

Molecular Properties

Compound Namedichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane
PubChem CID91339125
Molecular FormulaC12H17Cl2NO
Molecular Weight262.18 g/mol
Exact Mass261.07
IUPAC Namedichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane
SMILESCC.ClCCl.O=C1NCCc2ccccc21
InChIInChI=1S/C9H9NO.C2H6.CH2Cl2/c11-9-8-4-2-1-3-7(8)5-6-10-9;1-2;2-1-3/h1-4H,5-6H2,(H,10,11);1-2H3;1H2
InChIKeyRAVYNCHRJYQBPY-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 11240655
3,4-dihydro-2H-isoquinolin-1-one;4,6-dimethyl-1H-pyridin-2-one
CID 161236583
2,10-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaen-9-one
CID 11118116
ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 144695730
6-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 22890891
2,3-dihydroisoindol-1-one;methane
CID 161271775
4,5-dimethyl-2,3-dihydro-1H-3-benzazepine
CID 118587446
1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one
CID 22722283
3,4-dihydro-2H-isoquinolin-1-ylidenemethanone
CID 176518994
9,10-dihydrophenanthrene;ethane
CID 143759681
2,3-dihydro-1H-quinolin-4-one;ethane
CID 91530065
N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 91563720

Frequently Asked Questions

What is the IUPAC name of dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane?
The IUPAC name of dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane (CID 91339125) is dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane.
What is the SMILES notation for dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane?
The canonical SMILES for dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane is CC.ClCCl.O=C1NCCc2ccccc21.
What is the InChIKey of dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane?
The InChIKey is RAVYNCHRJYQBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C2H6.CH2Cl2/c11-9-8-4-2-1-3-7(8)5-6-10-9;1-2;2-1-3/h1-4H,5-6H2,(H,10,11);1-2H3;1H2.
What are the key properties of dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane?
dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane has a molecular weight of 262.18 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane is sourced from PubChem (CID 91339125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).