5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one

C11H11BrClNO — CID 130406419

IUPAC5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(Br)cc(Cl)c2C1=O
InChIInChI=1S/C11H11BrClNO/c1-6(2)14-5-7-3-8(12)4-9(13)10(7)11(14)15/h3-4,6H,5H2,1-2H3
InChIKeyCPDVYQAYCSMZJO-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.47
Rot. Bonds1

About 5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one

5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 130406419) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one
PubChem CID130406419
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(Br)cc(Cl)c2C1=O
InChIInChI=1S/C11H11BrClNO/c1-6(2)14-5-7-3-8(12)4-9(13)10(7)11(14)15/h3-4,6H,5H2,1-2H3
InChIKeyCPDVYQAYCSMZJO-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromo-7-chloroisoindolin-1-one
CID 130064759
5-Bromo-2-isopropylisoindolin-1-one
CID 11708634
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
7-chloro-2-cyclopropyl-5-fluoro-3-methyl-3H-isoindol-1-one
CID 67251506
1-(4-Bromo-2-chloro-5-fluorobenzoyl)pyrrolidine
CID 67278263
2-(4-Bromo-2-chloro-5-fluorobenzyl)isoindole-1,3-dione
CID 67453982
5-Bromo-6-fluoro-2-isopropylisoindolin-1-one
CID 86722852

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one (CID 130406419) is 5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2cc(Br)cc(Cl)c2C1=O.
What is the InChIKey of 5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is CPDVYQAYCSMZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c1-6(2)14-5-7-3-8(12)4-9(13)10(7)11(14)15/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one?
5-bromo-7-chloro-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 288.57 g/mol, XLogP of 3.47, 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-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 130406419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).