ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate

C14H15Br2NO7 — CID 22222573

IUPACethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate
SMILESCCOC(=O)C(Br)C(Br)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15Br2NO7/c1-4-24-14(19)12(16)11(15)13(18)7-5-9(22-2)10(23-3)6-8(7)17(20)21/h5-6,11-12H,4H2,1-3H3
InChIKeyWWAQSVGFVNIDMS-UHFFFAOYSA-N
MW469.08 g/mol
LogP2.88
Rot. Bonds8

About ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate

ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate (PubChem CID 22222573) has the molecular formula C14H15Br2NO7 and a molecular weight of 469.08 g/mol. Its IUPAC name is ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate
PubChem CID22222573
Molecular FormulaC14H15Br2NO7
Molecular Weight469.08 g/mol
Exact Mass466.92
IUPAC Nameethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate
SMILESCCOC(=O)C(Br)C(Br)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15Br2NO7/c1-4-24-14(19)12(16)11(15)13(18)7-5-9(22-2)10(23-3)6-8(7)17(20)21/h5-6,11-12H,4H2,1-3H3
InChIKeyWWAQSVGFVNIDMS-UHFFFAOYSA-N
XLogP2.88
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.08
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
CID 42656821
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate?
The IUPAC name of ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate (CID 22222573) is ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate is CCOC(=O)C(Br)C(Br)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate?
The InChIKey is WWAQSVGFVNIDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO7/c1-4-24-14(19)12(16)11(15)13(18)7-5-9(22-2)10(23-3)6-8(7)17(20)21/h5-6,11-12H,4H2,1-3H3.
What are the key properties of ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate?
ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate has a molecular weight of 469.08 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate is sourced from PubChem (CID 22222573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).