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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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).