1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one

C17H14Br2N2O5 — CID 152545719

IUPAC1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
SMILESO=C(C(CBr)c1ccccc1[N+](=O)[O-])C(CBr)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Br2N2O5/c18-9-13(11-5-1-3-7-15(11)20(23)24)17(22)14(10-19)12-6-2-4-8-16(12)21(25)26/h1-8,13-14H,9-10H2
InChIKeyYMLGOSARTIPZEP-UHFFFAOYSA-N
MW486.12 g/mol
LogP4.73
Rot. Bonds8

About 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one

1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one (PubChem CID 152545719) has the molecular formula C17H14Br2N2O5 and a molecular weight of 486.12 g/mol. Its IUPAC name is 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
PubChem CID152545719
Molecular FormulaC17H14Br2N2O5
Molecular Weight486.12 g/mol
Exact Mass483.93
IUPAC Name1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
SMILESO=C(C(CBr)c1ccccc1[N+](=O)[O-])C(CBr)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Br2N2O5/c18-9-13(11-5-1-3-7-15(11)20(23)24)17(22)14(10-19)12-6-2-4-8-16(12)21(25)26/h1-8,13-14H,9-10H2
InChIKeyYMLGOSARTIPZEP-UHFFFAOYSA-N
XLogP4.73
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.12
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
2-(2-nitrophenyl)propanedioic acid
CID 18413218
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate
CID 11391824
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one?
The IUPAC name of 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one (CID 152545719) is 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one.
What is the SMILES notation for 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one?
The canonical SMILES for 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one is O=C(C(CBr)c1ccccc1[N+](=O)[O-])C(CBr)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one?
The InChIKey is YMLGOSARTIPZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2O5/c18-9-13(11-5-1-3-7-15(11)20(23)24)17(22)14(10-19)12-6-2-4-8-16(12)21(25)26/h1-8,13-14H,9-10H2.
What are the key properties of 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one?
1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one has a molecular weight of 486.12 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one is sourced from PubChem (CID 152545719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).