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

C19H16BrClN2O — CID 138511067

IUPAC2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile
SMILESC[C@H]1c2cccc(Br)c2CN1CC(C=O)c1c(Cl)cccc1C#N
InChIInChI=1S/C19H16BrClN2O/c1-12-15-5-3-6-17(20)16(15)10-23(12)9-14(11-24)19-13(8-22)4-2-7-18(19)21/h2-7,11-12,14H,9-10H2,1H3/t12-,14?/m0/s1
InChIKeyQFSPHIBTSQQVDJ-NBFOIZRFSA-N
MW403.71 g/mol
LogP4.83
Rot. Bonds4

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

2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile (PubChem CID 138511067) has the molecular formula C19H16BrClN2O and a molecular weight of 403.71 g/mol. Its IUPAC name is 2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile
PubChem CID138511067
Molecular FormulaC19H16BrClN2O
Molecular Weight403.71 g/mol
Exact Mass402.01
IUPAC Name2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile
SMILESC[C@H]1c2cccc(Br)c2CN1CC(C=O)c1c(Cl)cccc1C#N
InChIInChI=1S/C19H16BrClN2O/c1-12-15-5-3-6-17(20)16(15)10-23(12)9-14(11-24)19-13(8-22)4-2-7-18(19)21/h2-7,11-12,14H,9-10H2,1H3/t12-,14?/m0/s1
InChIKeyQFSPHIBTSQQVDJ-NBFOIZRFSA-N
XLogP4.83
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.71
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal
CID 138510979
2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile
CID 121269759
3-chloro-2-(1-fluoroethyl)benzonitrile
CID 117279674
2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile
CID 131172920
3-bromo-2-formylbenzonitrile
CID 119020859
(2S)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 93296296
3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121272938
1-[(3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 163975183
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
acetic acid;2,3-dichlorobenzonitrile
CID 175302579
1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one
CID 175075013
3-chloro-2-methoxybenzonitrile
CID 82652815

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile?
The IUPAC name of 2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile (CID 138511067) is 2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile.
What is the SMILES notation for 2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile?
The canonical SMILES for 2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile is C[C@H]1c2cccc(Br)c2CN1CC(C=O)c1c(Cl)cccc1C#N.
What is the InChIKey of 2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile?
The InChIKey is QFSPHIBTSQQVDJ-NBFOIZRFSA-N. The full InChI is InChI=1S/C19H16BrClN2O/c1-12-15-5-3-6-17(20)16(15)10-23(12)9-14(11-24)19-13(8-22)4-2-7-18(19)21/h2-7,11-12,14H,9-10H2,1H3/t12-,14?/m0/s1.
What are the key properties of 2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile?
2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile has a molecular weight of 403.71 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile is sourced from PubChem (CID 138511067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).