1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one

C12H14BrNO3 — CID 121015009

IUPAC1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO3/c1-8(12(2,3)14(16)17)11(15)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeyVKUJVXYHRHKRIP-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.32
Rot. Bonds4

About 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one

1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one (PubChem CID 121015009) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one
PubChem CID121015009
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO3/c1-8(12(2,3)14(16)17)11(15)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeyVKUJVXYHRHKRIP-UHFFFAOYSA-N
XLogP3.32
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.32
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

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CID 64640875
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CID 43800354
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884961
1-(4-bromophenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one
CID 55010736
ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate
CID 89447303
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382315
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650754
(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8563079

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one (CID 121015009) is 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one is CC(C(=O)c1ccc(Br)cc1)C(C)(C)[N+](=O)[O-].
What is the InChIKey of 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one?
The InChIKey is VKUJVXYHRHKRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(12(2,3)14(16)17)11(15)9-4-6-10(13)7-5-9/h4-8H,1-3H3.
What are the key properties of 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one?
1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one has a molecular weight of 300.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one is sourced from PubChem (CID 121015009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).