4-(3-bromopropyl)benzo[e]isoindole-1,3-dione

C15H12BrNO2 — CID 67876975

IUPAC4-(3-bromopropyl)benzo[e]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1c(CCCBr)cc1ccccc21
InChIInChI=1S/C15H12BrNO2/c16-7-3-5-10-8-9-4-1-2-6-11(9)13-12(10)14(18)17-15(13)19/h1-2,4,6,8H,3,5,7H2,(H,17,18,19)
InChIKeyNWQVDXINWKWLDK-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.05
Rot. Bonds3

About 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione

4-(3-bromopropyl)benzo[e]isoindole-1,3-dione (PubChem CID 67876975) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name4-(3-bromopropyl)benzo[e]isoindole-1,3-dione
PubChem CID67876975
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name4-(3-bromopropyl)benzo[e]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1c(CCCBr)cc1ccccc21
InChIInChI=1S/C15H12BrNO2/c16-7-3-5-10-8-9-4-1-2-6-11(9)13-12(10)14(18)17-15(13)19/h1-2,4,6,8H,3,5,7H2,(H,17,18,19)
InChIKeyNWQVDXINWKWLDK-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethyl)benzo[e]isoindole-1,3-dione
CID 70302799
2,14-diazapentacyclo[14.8.0.04,13.05,10.017,22]tetracosa-1(16),4(13),5,7,9,11,17,19,21,23-decaene-3,15-dione
CID 170859547
(1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate
CID 87189525
9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene
CID 174521643
naphtho[2,1-e]isoindole-1,3-dione
CID 87830454
4-methoxybenzo[f]isoindole-1,3-dione
CID 11775900
3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101021854
pyrrolo[3,4-c]isoquinoline-1,3-dione
CID 165077456
1-anthracen-9-yl-4-bromobutan-1-one
CID 146005094
1-(3-bromopropyl)-6-methoxynaphthalene
CID 11514645
1,3-dibutyl-2-(4-chlorophenyl)naphthalene
CID 174415687
1,3-dioxobenzo[e]isoindole-4,5-dicarboxylic acid
CID 70631194

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione?
The IUPAC name of 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione (CID 67876975) is 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione.
What is the SMILES notation for 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione?
The canonical SMILES for 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione is O=C1NC(=O)c2c1c(CCCBr)cc1ccccc21.
What is the InChIKey of 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione?
The InChIKey is NWQVDXINWKWLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-7-3-5-10-8-9-4-1-2-6-11(9)13-12(10)14(18)17-15(13)19/h1-2,4,6,8H,3,5,7H2,(H,17,18,19).
What are the key properties of 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione?
4-(3-bromopropyl)benzo[e]isoindole-1,3-dione has a molecular weight of 318.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 67876975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).