3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one

C13H16BrNO3 — CID 114381956

IUPAC3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
SMILESCC(=O)C(Cc1ccc(Br)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H16BrNO3/c1-8(2)12(9(3)16)6-10-4-5-11(14)7-13(10)15(17)18/h4-5,7-8,12H,6H2,1-3H3
InChIKeyLPSCZGRHGPCQMI-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.76
Rot. Bonds5

About 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one

3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one (PubChem CID 114381956) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
PubChem CID114381956
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
SMILESCC(=O)C(Cc1ccc(Br)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H16BrNO3/c1-8(2)12(9(3)16)6-10-4-5-11(14)7-13(10)15(17)18/h4-5,7-8,12H,6H2,1-3H3
InChIKeyLPSCZGRHGPCQMI-UHFFFAOYSA-N
XLogP3.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-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

4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
CID 114382423
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 114381986
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one (CID 114381956) is 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one is CC(=O)C(Cc1ccc(Br)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one?
The InChIKey is LPSCZGRHGPCQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(2)12(9(3)16)6-10-4-5-11(14)7-13(10)15(17)18/h4-5,7-8,12H,6H2,1-3H3.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one?
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one has a molecular weight of 314.18 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one is sourced from PubChem (CID 114381956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).