5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione

C17H14BrNO4 — CID 56933864

IUPAC5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione
SMILESO=C(CCc1ccccc1Br)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14BrNO4/c18-16-4-2-1-3-12(16)7-10-15(20)11-17(21)13-5-8-14(9-6-13)19(22)23/h1-6,8-9H,7,10-11H2
InChIKeyGMBNKGAHRUHIPB-UHFFFAOYSA-N
MW376.21 g/mol
LogP4.13
Rot. Bonds7

About 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione

5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione (PubChem CID 56933864) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione.

Molecular Properties

Compound Name5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione
PubChem CID56933864
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione
SMILESO=C(CCc1ccccc1Br)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14BrNO4/c18-16-4-2-1-3-12(16)7-10-15(20)11-17(21)13-5-8-14(9-6-13)19(22)23/h1-6,8-9H,7,10-11H2
InChIKeyGMBNKGAHRUHIPB-UHFFFAOYSA-N
XLogP4.13
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
methyl 6-(2-bromophenyl)-2,4-dioxohexanoate
CID 91257651
4-(2-bromophenyl)-1-hydroxybutan-2-one
CID 82293550
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
methyl 4-(2-bromophenyl)-2-oxobutanoate
CID 18370164
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10449289
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide
CID 114309682
2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone
CID 87060508

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione?
The IUPAC name of 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione (CID 56933864) is 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione.
What is the SMILES notation for 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione?
The canonical SMILES for 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione is O=C(CCc1ccccc1Br)CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione?
The InChIKey is GMBNKGAHRUHIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c18-16-4-2-1-3-12(16)7-10-15(20)11-17(21)13-5-8-14(9-6-13)19(22)23/h1-6,8-9H,7,10-11H2.
What are the key properties of 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione?
5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione has a molecular weight of 376.21 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione is sourced from PubChem (CID 56933864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).