6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one

C13H14BrNO — CID 146164774

IUPAC6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H14BrNO/c1-8(9-2-3-9)15-7-10-4-5-11(14)6-12(10)13(15)16/h4-6,8-9H,2-3,7H2,1H3/t8-/m0/s1
InChIKeyDDGYPZHYUTWBGV-QMMMGPOBSA-N
MW280.16 g/mol
LogP3.20
Rot. Bonds2

About 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one

6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one (PubChem CID 146164774) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one
PubChem CID146164774
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H14BrNO/c1-8(9-2-3-9)15-7-10-4-5-11(14)6-12(10)13(15)16/h4-6,8-9H,2-3,7H2,1H3/t8-/m0/s1
InChIKeyDDGYPZHYUTWBGV-QMMMGPOBSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-bromo-2-[(1S)-1-cyclopropylethyl]-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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one (CID 146164774) is 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one?
The InChIKey is DDGYPZHYUTWBGV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-8(9-2-3-9)15-7-10-4-5-11(14)6-12(10)13(15)16/h4-6,8-9H,2-3,7H2,1H3/t8-/m0/s1.
What are the key properties of 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one?
6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one has a molecular weight of 280.16 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one is sourced from PubChem (CID 146164774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).