5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one

C14H17BrClNO — CID 130406597

IUPAC5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one
SMILESC[C@H](N1Cc2cc(Br)cc(Cl)c2C1=O)C(C)(C)C
InChIInChI=1S/C14H17BrClNO/c1-8(14(2,3)4)17-7-9-5-10(15)6-11(16)12(9)13(17)18/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyGIBDHHPRQWITSB-QMMMGPOBSA-N
MW330.65 g/mol
LogP4.49
Rot. Bonds1

About 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one

5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one (PubChem CID 130406597) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one
PubChem CID130406597
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one
SMILESC[C@H](N1Cc2cc(Br)cc(Cl)c2C1=O)C(C)(C)C
InChIInChI=1S/C14H17BrClNO/c1-8(14(2,3)4)17-7-9-5-10(15)6-11(16)12(9)13(17)18/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyGIBDHHPRQWITSB-QMMMGPOBSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-7-chloro-1-isoindolinone
CID 70805867
5-Bromo-7-chloro-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 11632807
5-Bromo-7-chloro-2-[(4,4-difluorocyclohexyl)methyl]isoindolin-1-one
CID 57672257
5-Bromo-7-chloro-2-(4-fluoro-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949287
5-bromo-2-[(5-chloro-2-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949420
5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
CID 130406400
5-bromo-7-chloro-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one
CID 154982985
5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one
CID 170562095
2-[(4-bromo-2-chloro-6-fluorophenyl)methyl]-7-fluoro-3H-isoindol-1-one
CID 171528159
5-bromo-2-(3,3-dimethylbutan-2-yl)-7-fluoro-3H-isoindol-1-one
CID 175498544
2-(3-bromo-5-chlorophenyl)-N,N-di(propan-2-yl)benzamide
CID 101578591
4-Bromo-2-chloro-N,N-bis(1-methylethyl)benzamide
CID 129889287

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one (CID 130406597) is 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one is C[C@H](N1Cc2cc(Br)cc(Cl)c2C1=O)C(C)(C)C.
What is the InChIKey of 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one?
The InChIKey is GIBDHHPRQWITSB-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-8(14(2,3)4)17-7-9-5-10(15)6-11(16)12(9)13(17)18/h5-6,8H,7H2,1-4H3/t8-/m0/s1.
What are the key properties of 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one?
5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one has a molecular weight of 330.65 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-[(2S)-3,3-dimethylbutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 130406597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).