2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one

C14H11Br2NO4 — CID 90904073

IUPAC2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one
SMILESCc1ccc(C(=O)C(Br)C(Br)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H11Br2NO4/c1-8-2-4-9(5-3-8)14(18)13(16)12(15)10-6-7-11(21-10)17(19)20/h2-7,12-13H,1H3
InChIKeyAWOVMRCYGKYDST-UHFFFAOYSA-N
MW417.05 g/mol
LogP4.58
Rot. Bonds5

About 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one

2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one (PubChem CID 90904073) has the molecular formula C14H11Br2NO4 and a molecular weight of 417.05 g/mol. Its IUPAC name is 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one
PubChem CID90904073
Molecular FormulaC14H11Br2NO4
Molecular Weight417.05 g/mol
Exact Mass414.91
IUPAC Name2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one
SMILESCc1ccc(C(=O)C(Br)C(Br)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H11Br2NO4/c1-8-2-4-9(5-3-8)14(18)13(16)12(15)10-6-7-11(21-10)17(19)20/h2-7,12-13H,1H3
InChIKeyAWOVMRCYGKYDST-UHFFFAOYSA-N
XLogP4.58
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 7036020
(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol
CID 61087360
2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone
CID 71318813
2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 177491545
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
CID 61098950
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
CID 115484840
2-(1-methoxyethyl)-5-nitrofuran
CID 145237926
2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
CID 61085395
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454883
ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride
CID 171245657

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one?
The IUPAC name of 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one (CID 90904073) is 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one.
What is the SMILES notation for 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one?
The canonical SMILES for 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one is Cc1ccc(C(=O)C(Br)C(Br)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one?
The InChIKey is AWOVMRCYGKYDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4/c1-8-2-4-9(5-3-8)14(18)13(16)12(15)10-6-7-11(21-10)17(19)20/h2-7,12-13H,1H3.
What are the key properties of 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one?
2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one has a molecular weight of 417.05 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one is sourced from PubChem (CID 90904073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).