4-bromo-4-(4-nitrophenyl)pentan-2-one

C11H12BrNO3 — CID 11000620

IUPAC4-bromo-4-(4-nitrophenyl)pentan-2-one
SMILESCC(=O)CC(C)(Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12BrNO3/c1-8(14)7-11(2,12)9-3-5-10(6-4-9)13(15)16/h3-6H,7H2,1-2H3
InChIKeyWGWFCSPNNDXIEN-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.18
Rot. Bonds4

About 4-bromo-4-(4-nitrophenyl)pentan-2-one

4-bromo-4-(4-nitrophenyl)pentan-2-one (PubChem CID 11000620) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 4-bromo-4-(4-nitrophenyl)pentan-2-one.

Molecular Properties

Compound Name4-bromo-4-(4-nitrophenyl)pentan-2-one
PubChem CID11000620
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name4-bromo-4-(4-nitrophenyl)pentan-2-one
SMILESCC(=O)CC(C)(Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12BrNO3/c1-8(14)7-11(2,12)9-3-5-10(6-4-9)13(15)16/h3-6H,7H2,1-2H3
InChIKeyWGWFCSPNNDXIEN-UHFFFAOYSA-N
XLogP3.18
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
CID 82039226
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
CID 139605264
3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione
CID 102590756
2-amino-3-hydroxy-2-(4-nitrophenyl)propanoic acid
CID 20980482
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
4-nitrophenol;propan-2-one
CID 18924338

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-(4-nitrophenyl)pentan-2-one?
The IUPAC name of 4-bromo-4-(4-nitrophenyl)pentan-2-one (CID 11000620) is 4-bromo-4-(4-nitrophenyl)pentan-2-one.
What is the SMILES notation for 4-bromo-4-(4-nitrophenyl)pentan-2-one?
The canonical SMILES for 4-bromo-4-(4-nitrophenyl)pentan-2-one is CC(=O)CC(C)(Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-4-(4-nitrophenyl)pentan-2-one?
The InChIKey is WGWFCSPNNDXIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-8(14)7-11(2,12)9-3-5-10(6-4-9)13(15)16/h3-6H,7H2,1-2H3.
What are the key properties of 4-bromo-4-(4-nitrophenyl)pentan-2-one?
4-bromo-4-(4-nitrophenyl)pentan-2-one has a molecular weight of 286.12 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-(4-nitrophenyl)pentan-2-one is sourced from PubChem (CID 11000620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).