1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one

C18H18BrNO3 — CID 101131060

IUPAC1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one
SMILESCC(C)(C(CC(=O)c1cccc(Br)c1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H18BrNO3/c1-18(2,20(22)23)16(13-7-4-3-5-8-13)12-17(21)14-9-6-10-15(19)11-14/h3-11,16H,12H2,1-2H3
InChIKeyWVZWSRHYJZOPDL-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.86
Rot. Bonds6

About 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one

1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one (PubChem CID 101131060) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one
PubChem CID101131060
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one
SMILESCC(C)(C(CC(=O)c1cccc(Br)c1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H18BrNO3/c1-18(2,20(22)23)16(13-7-4-3-5-8-13)12-17(21)14-9-6-10-15(19)11-14/h3-11,16H,12H2,1-2H3
InChIKeyWVZWSRHYJZOPDL-UHFFFAOYSA-N
XLogP4.86
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.86
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'}

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Related Compounds

1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one
CID 11464460
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
4-methyl-4-nitro-1,3,5-triphenylpentan-1-one
CID 13227157
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
4,4-bis(methylselanyl)-1,3-diphenylpentan-1-one
CID 13053440
3-bromo-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 63523704
4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid
CID 13420315
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one
CID 16720259
3-bromobenzoic acid;ethane
CID 143530590

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one?
The IUPAC name of 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one (CID 101131060) is 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one?
The canonical SMILES for 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one is CC(C)(C(CC(=O)c1cccc(Br)c1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one?
The InChIKey is WVZWSRHYJZOPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-18(2,20(22)23)16(13-7-4-3-5-8-13)12-17(21)14-9-6-10-15(19)11-14/h3-11,16H,12H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one?
1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one has a molecular weight of 376.25 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one is sourced from PubChem (CID 101131060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).