5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one

C12H11BrClNO — CID 67252460

IUPAC5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one
SMILESCC1c2cc(Br)cc(Cl)c2C(=O)N1C1CC1
InChIInChI=1S/C12H11BrClNO/c1-6-9-4-7(13)5-10(14)11(9)12(16)15(6)8-2-3-8/h4-6,8H,2-3H2,1H3
InChIKeyPIUXTBFTFWJCNQ-UHFFFAOYSA-N
MW300.58 g/mol
LogP3.78
Rot. Bonds1

About 5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one

5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one (PubChem CID 67252460) has the molecular formula C12H11BrClNO and a molecular weight of 300.58 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one
PubChem CID67252460
Molecular FormulaC12H11BrClNO
Molecular Weight300.58 g/mol
Exact Mass298.97
IUPAC Name5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one
SMILESCC1c2cc(Br)cc(Cl)c2C(=O)N1C1CC1
InChIInChI=1S/C12H11BrClNO/c1-6-9-4-7(13)5-10(14)11(9)12(16)15(6)8-2-3-8/h4-6,8H,2-3H2,1H3
InChIKeyPIUXTBFTFWJCNQ-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one?
The IUPAC name of 5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one (CID 67252460) is 5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one is CC1c2cc(Br)cc(Cl)c2C(=O)N1C1CC1.
What is the InChIKey of 5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one?
The InChIKey is PIUXTBFTFWJCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO/c1-6-9-4-7(13)5-10(14)11(9)12(16)15(6)8-2-3-8/h4-6,8H,2-3H2,1H3.
What are the key properties of 5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one?
5-bromo-7-chloro-2-cyclopropyl-3-methyl-3H-isoindol-1-one has a molecular weight of 300.58 g/mol, XLogP of 3.78, 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-cyclopropyl-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 67252460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).