5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one

C12H13BrClNO — CID 130406512

IUPAC5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2cc(Br)cc(Cl)c2C1=O
InChIInChI=1S/C12H13BrClNO/c1-12(2,3)15-6-7-4-8(13)5-9(14)10(7)11(15)16/h4-5H,6H2,1-3H3
InChIKeyCWXJDVROGYROLD-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.86
Rot. Bonds

About 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one

5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one (PubChem CID 130406512) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one
PubChem CID130406512
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2cc(Br)cc(Cl)c2C1=O
InChIInChI=1S/C12H13BrClNO/c1-12(2,3)15-6-7-4-8(13)5-9(14)10(7)11(15)16/h4-5H,6H2,1-3H3
InChIKeyCWXJDVROGYROLD-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Bromo-7-chloroisoindolin-1-one
CID 130064759
5-Bromo-7-chloro-1-isoindolinone
CID 70805867
7-Chloro-2-methylisoindolin-1-one
CID 72207211
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
1-(4-Bromo-2-chloro-5-fluorobenzoyl)pyrrolidine
CID 67278263
2-(4-Bromo-2-chloro-5-fluorobenzyl)isoindole-1,3-dione
CID 67453982
6-Bromo-2-(tert-butyl)-4-fluoroisoindolin-1-one
CID 118418256
2-[(5-Bromo-3-chloro-2-fluorophenyl)methyl]-1H-isoindole-1,3(2H)-dione
CID 126623623
5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
CID 130406400

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one (CID 130406512) is 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one is CC(C)(C)N1Cc2cc(Br)cc(Cl)c2C1=O.
What is the InChIKey of 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one?
The InChIKey is CWXJDVROGYROLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c1-12(2,3)15-6-7-4-8(13)5-9(14)10(7)11(15)16/h4-5H,6H2,1-3H3.
What are the key properties of 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one?
5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one has a molecular weight of 302.60 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-7-chloro-3H-isoindol-1-one is sourced from PubChem (CID 130406512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).