(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one

C9H8BrNO — CID 146160555

IUPAC(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one
SMILESC[C@H]1NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C9H8BrNO/c1-5-8-4-6(10)2-3-7(8)9(12)11-5/h2-5H,1H3,(H,11,12)/t5-/m1/s1
InChIKeyRDJDCBIHMNWYEC-RXMQYKEDSA-N
MW226.07 g/mol
LogP2.25
Rot. Bonds

About (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one

(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one (PubChem CID 146160555) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one
PubChem CID146160555
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one
SMILESC[C@H]1NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C9H8BrNO/c1-5-8-4-6(10)2-3-7(8)9(12)11-5/h2-5H,1H3,(H,11,12)/t5-/m1/s1
InChIKeyRDJDCBIHMNWYEC-RXMQYKEDSA-N
XLogP2.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one
CID 86314575
5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one
CID 130012400
8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654802
(3S)-8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654800
(4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 170542142
2,7-dibromo-9-methyl-10-methylidene-9H-anthracene;ethane
CID 145444709
(8R,10R)-5,13-dibromo-8,10-dimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 163273815
methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 53375261
(4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one
CID 125457630
(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 124583389
3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
6-bromo-4-methyl-2,4-dihydro-1H-isoquinolin-3-one
CID 58296529

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one (CID 146160555) is (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one is C[C@H]1NC(=O)c2ccc(Br)cc21.
What is the InChIKey of (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is RDJDCBIHMNWYEC-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-5-8-4-6(10)2-3-7(8)9(12)11-5/h2-5H,1H3,(H,11,12)/t5-/m1/s1.
What are the key properties of (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one?
(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 226.07 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 146160555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).