5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one

C14H16BrNO — CID 146164018

IUPAC5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(Br)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C14H16BrNO/c1-8-5-12(15)6-11-7-16(14(17)13(8)11)9(2)10-3-4-10/h5-6,9-10H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyIZVLEMKLLJGZET-VIFPVBQESA-N
MW294.19 g/mol
LogP3.51
Rot. Bonds2

About 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one

5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one (PubChem CID 146164018) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
PubChem CID146164018
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(Br)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C14H16BrNO/c1-8-5-12(15)6-11-7-16(14(17)13(8)11)9(2)10-3-4-10/h5-6,9-10H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyIZVLEMKLLJGZET-VIFPVBQESA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromo-N-methylphthalimide
CID 790105
(5-Bromo-2,3,4-trimethylphenyl)(pyrrolidin-1-yl)methanone
CID 737470
5-bromo-2,3-dihydro-1H-isoindol-1-one
CID 22607119
4-Bromo-2-methylisoindolin-1-one
CID 21907534
6-Bromo-2,3-dihydro-1H-isoindol-1-one
CID 22220919
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
5-bromo-2-cyclopropyl-2,3-dihydro-1H-isoindol-1-one
CID 23158197
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
5-Bromo-7-fluoro-2,3-dihydro-1H-isoindol-1-one
CID 49758024
6-Bromo-2-cyclopropylisoindolin-1-one
CID 52988041
7-Bromo-2-methylisoindolin-1-one
CID 71306073
(R)-5-Bromo-3-methyl-2,3-dihydro-isoindol-1-one
CID 84735752

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one (CID 146164018) is 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one is Cc1cc(Br)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
The InChIKey is IZVLEMKLLJGZET-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16BrNO/c1-8-5-12(15)6-11-7-16(14(17)13(8)11)9(2)10-3-4-10/h5-6,9-10H,3-4,7H2,1-2H3/t9-/m0/s1.
What are the key properties of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one has a molecular weight of 294.19 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 146164018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).