2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile

C18H14BrClN2O — CID 121269759

IUPAC2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile
SMILESC[C@H]1c2cccc(Br)c2CN1C(=O)Cc1c(Cl)cccc1C#N
InChIInChI=1S/C18H14BrClN2O/c1-11-13-5-3-6-16(19)15(13)10-22(11)18(23)8-14-12(9-21)4-2-7-17(14)20/h2-7,11H,8,10H2,1H3/t11-/m0/s1
InChIKeyYLWLNCXRZYAHDT-NSHDSACASA-N
MW389.68 g/mol
LogP4.62
Rot. Bonds2

About 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile

2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile (PubChem CID 121269759) has the molecular formula C18H14BrClN2O and a molecular weight of 389.68 g/mol. Its IUPAC name is 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile
PubChem CID121269759
Molecular FormulaC18H14BrClN2O
Molecular Weight389.68 g/mol
Exact Mass388.00
IUPAC Name2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile
SMILESC[C@H]1c2cccc(Br)c2CN1C(=O)Cc1c(Cl)cccc1C#N
InChIInChI=1S/C18H14BrClN2O/c1-11-13-5-3-6-16(19)15(13)10-22(11)18(23)8-14-12(9-21)4-2-7-17(14)20/h2-7,11H,8,10H2,1H3/t11-/m0/s1
InChIKeyYLWLNCXRZYAHDT-NSHDSACASA-N
XLogP4.62
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.68
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile?
The IUPAC name of 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile (CID 121269759) is 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile.
What is the SMILES notation for 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile?
The canonical SMILES for 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile is C[C@H]1c2cccc(Br)c2CN1C(=O)Cc1c(Cl)cccc1C#N.
What is the InChIKey of 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile?
The InChIKey is YLWLNCXRZYAHDT-NSHDSACASA-N. The full InChI is InChI=1S/C18H14BrClN2O/c1-11-13-5-3-6-16(19)15(13)10-22(11)18(23)8-14-12(9-21)4-2-7-17(14)20/h2-7,11H,8,10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile?
2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile has a molecular weight of 389.68 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile is sourced from PubChem (CID 121269759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).