3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione

C17H11BrO2 — CID 169476439

IUPAC3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione
SMILESO=C1C(=O)c2ccc(C=CCBr)cc2-c2ccccc21
InChIInChI=1S/C17H11BrO2/c18-9-3-4-11-7-8-14-15(10-11)12-5-1-2-6-13(12)16(19)17(14)20/h1-8,10H,9H2
InChIKeyAORIKQATCSNLPL-UHFFFAOYSA-N
MW327.18 g/mol
LogP4.14
Rot. Bonds2

About 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione

3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione (PubChem CID 169476439) has the molecular formula C17H11BrO2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione.

Molecular Properties

Compound Name3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione
PubChem CID169476439
Molecular FormulaC17H11BrO2
Molecular Weight327.18 g/mol
Exact Mass325.99
IUPAC Name3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione
SMILESO=C1C(=O)c2ccc(C=CCBr)cc2-c2ccccc21
InChIInChI=1S/C17H11BrO2/c18-9-3-4-11-7-8-14-15(10-11)12-5-1-2-6-13(12)16(19)17(14)20/h1-8,10H,9H2
InChIKeyAORIKQATCSNLPL-UHFFFAOYSA-N
XLogP4.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromoprop-1-enyl)-2-benzofuran-1,3-dione
CID 169476152
2-(4-aminobut-1-enyl)fluoren-9-one
CID 170487895
2-(4-sulfanylbut-1-enyl)fluoren-9-one
CID 170479323
2-(4-hydroxybut-1-enyl)fluoren-9-one
CID 170477537
tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
CID 170491480
1-bromo-4-[(E)-3-bromoprop-1-enyl]-2-fluorobenzene
CID 81440266
6-(3-bromoprop-1-enyl)-2,3-dihydrochromen-4-one
CID 169476137
2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione
CID 71375283
4-(3-bromoprop-1-enyl)-1,2-difluorobenzene
CID 4997890
phenanthrene-9,10-dione
CID 6763
3-(3-bromoprop-1-enyl)benzaldehyde
CID 169475107
2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9,10-dione
CID 15152091

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione?
The IUPAC name of 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione (CID 169476439) is 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione.
What is the SMILES notation for 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione?
The canonical SMILES for 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione is O=C1C(=O)c2ccc(C=CCBr)cc2-c2ccccc21.
What is the InChIKey of 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione?
The InChIKey is AORIKQATCSNLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO2/c18-9-3-4-11-7-8-14-15(10-11)12-5-1-2-6-13(12)16(19)17(14)20/h1-8,10H,9H2.
What are the key properties of 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione?
3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione has a molecular weight of 327.18 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoprop-1-enyl)phenanthrene-9,10-dione is sourced from PubChem (CID 169476439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).