2-(9-bromophenanthren-3-yl)isoindole-1,3-dione

C22H12BrNO2 — CID 168518453

IUPAC2-(9-bromophenanthren-3-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C22H12BrNO2/c23-20-11-13-9-10-14(12-19(13)15-5-1-2-6-16(15)20)24-21(25)17-7-3-4-8-18(17)22(24)26/h1-12H
InChIKeyQAYMCPVXZQBOJW-UHFFFAOYSA-N
MW402.25 g/mol
LogP5.56
Rot. Bonds1

About 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione

2-(9-bromophenanthren-3-yl)isoindole-1,3-dione (PubChem CID 168518453) has the molecular formula C22H12BrNO2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(9-bromophenanthren-3-yl)isoindole-1,3-dione
PubChem CID168518453
Molecular FormulaC22H12BrNO2
Molecular Weight402.25 g/mol
Exact Mass401.01
IUPAC Name2-(9-bromophenanthren-3-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C22H12BrNO2/c23-20-11-13-9-10-14(12-19(13)15-5-1-2-6-16(15)20)24-21(25)17-7-3-4-8-18(17)22(24)26/h1-12H
InChIKeyQAYMCPVXZQBOJW-UHFFFAOYSA-N
XLogP5.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.25
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(5-Bromo-1,3-dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-benzoic acid
CID 1103129
2-Naphthalen-2-yl-isoindole-1,3-dione
CID 220219
2,4-diphenyl-1H-benzo[f]isoindole-1,3(2H)-dione
CID 12254618
5-Bromo-2-(2-methyl-3-phenylphenyl)-6-(morpholin-4-ylmethyl)isoindole-1,3-dione
CID 156771371
3-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)naphthalene-1-carboxamide
CID 172991037
2-bromo-N-(3-naphthalen-2-ylphenyl)benzamide
CID 118722827
3-bromo-N-(3-naphthalen-2-ylphenyl)benzamide
CID 118722828
2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione
CID 122192265
3-[6-[(6-bromonaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172447571
Stk377074
CID 835841
6-bromo-2-phenyl-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 1547824
ST50826053
CID 2734601

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione (CID 168518453) is 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2cc(Br)c3ccccc3c2c1.
What is the InChIKey of 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione?
The InChIKey is QAYMCPVXZQBOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrNO2/c23-20-11-13-9-10-14(12-19(13)15-5-1-2-6-16(15)20)24-21(25)17-7-3-4-8-18(17)22(24)26/h1-12H.
What are the key properties of 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione?
2-(9-bromophenanthren-3-yl)isoindole-1,3-dione has a molecular weight of 402.25 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromophenanthren-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168518453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).