2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane

C18H20ClNO — CID 90733514

IUPAC2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
SMILESCC.Cc1cc(Cl)cc2c1C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C16H14ClNO.C2H6/c1-11-7-14(17)8-13-10-18(16(19)15(11)13)9-12-5-3-2-4-6-12;1-2/h2-8H,9-10H2,1H3;1-2H3
InChIKeyYSGWCXOGSQWEFY-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.83
Rot. Bonds2

About 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane

2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane (PubChem CID 90733514) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
PubChem CID90733514
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
SMILESCC.Cc1cc(Cl)cc2c1C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C16H14ClNO.C2H6/c1-11-7-14(17)8-13-10-18(16(19)15(11)13)9-12-5-3-2-4-6-12;1-2/h2-8H,9-10H2,1H3;1-2H3
InChIKeyYSGWCXOGSQWEFY-UHFFFAOYSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-benzyl-5-fluoro-7-methyl-3H-isoindol-1-one;ethane
CID 91183903
2-[(4-chlorophenyl)methyl]-5-methoxy-7-methyl-3H-isoindol-1-one
CID 70315451
CID 88914851
CID 88914851
2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane
CID 90802356
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451
5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 69367191
7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
CID 70328853
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
1-benzyl-3,4-dichloro-2H-pyrrol-5-one
CID 22345347
methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate
CID 11024415
7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11511978
1-benzyl-4-ethyl-3-methyl-2H-pyrrol-5-one
CID 155936663

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane?
The IUPAC name of 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane (CID 90733514) is 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane.
What is the SMILES notation for 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane?
The canonical SMILES for 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane is CC.Cc1cc(Cl)cc2c1C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane?
The InChIKey is YSGWCXOGSQWEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO.C2H6/c1-11-7-14(17)8-13-10-18(16(19)15(11)13)9-12-5-3-2-4-6-12;1-2/h2-8H,9-10H2,1H3;1-2H3.
What are the key properties of 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane?
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane has a molecular weight of 301.82 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane is sourced from PubChem (CID 90733514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).