2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione

C19H16BrNO3 — CID 58092112

IUPAC2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione
SMILESCC(=O)CCc1ccc(CN2C(=O)c3ccccc3C2=O)cc1Br
InChIInChI=1S/C19H16BrNO3/c1-12(22)6-8-14-9-7-13(10-17(14)20)11-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-5,7,9-10H,6,8,11H2,1H3
InChIKeyNWNRDWBABGKNAZ-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.77
Rot. Bonds5

About 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione

2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 58092112) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID58092112
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione
SMILESCC(=O)CCc1ccc(CN2C(=O)c3ccccc3C2=O)cc1Br
InChIInChI=1S/C19H16BrNO3/c1-12(22)6-8-14-9-7-13(10-17(14)20)11-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-5,7,9-10H,6,8,11H2,1H3
InChIKeyNWNRDWBABGKNAZ-UHFFFAOYSA-N
XLogP3.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
CID 18790661
4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
CID 23624505
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
N-[7-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]acetamide
CID 155705031
2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 58245694
5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 11152598
4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione
CID 63046235
4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzamide
CID 22481659
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione (CID 58092112) is 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione is CC(=O)CCc1ccc(CN2C(=O)c3ccccc3C2=O)cc1Br.
What is the InChIKey of 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is NWNRDWBABGKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-12(22)6-8-14-9-7-13(10-17(14)20)11-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-5,7,9-10H,6,8,11H2,1H3.
What are the key properties of 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione?
2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 386.25 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 58092112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).