2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one

C17H13Cl2NO — CID 101083792

IUPAC2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one
SMILESO=C1c2ccccc2C2C(N1Cc1ccccc1)C2(Cl)Cl
InChIInChI=1S/C17H13Cl2NO/c18-17(19)14-12-8-4-5-9-13(12)16(21)20(15(14)17)10-11-6-2-1-3-7-11/h1-9,14-15H,10H2
InChIKeyLJLTVLJMLAXVRX-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.98
Rot. Bonds2

About 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one

2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one (PubChem CID 101083792) has the molecular formula C17H13Cl2NO and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one.

Molecular Properties

Compound Name2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one
PubChem CID101083792
Molecular FormulaC17H13Cl2NO
Molecular Weight318.20 g/mol
Exact Mass317.04
IUPAC Name2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one
SMILESO=C1c2ccccc2C2C(N1Cc1ccccc1)C2(Cl)Cl
InChIInChI=1S/C17H13Cl2NO/c18-17(19)14-12-8-4-5-9-13(12)16(21)20(15(14)17)10-11-6-2-1-3-7-11/h1-9,14-15H,10H2
InChIKeyLJLTVLJMLAXVRX-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71553199
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
CID 134869149
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645
2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464
(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one
CID 11893244
(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 101169186
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one?
The IUPAC name of 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one (CID 101083792) is 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one.
What is the SMILES notation for 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one?
The canonical SMILES for 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one is O=C1c2ccccc2C2C(N1Cc1ccccc1)C2(Cl)Cl.
What is the InChIKey of 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one?
The InChIKey is LJLTVLJMLAXVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO/c18-17(19)14-12-8-4-5-9-13(12)16(21)20(15(14)17)10-11-6-2-1-3-7-11/h1-9,14-15H,10H2.
What are the key properties of 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one?
2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one has a molecular weight of 318.20 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one is sourced from PubChem (CID 101083792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).