ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate

C17H14BrNO5 — CID 89447303

IUPACethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO5/c1-2-24-17(21)15(13-5-3-4-6-14(13)19(22)23)16(20)11-7-9-12(18)10-8-11/h3-10,15H,2H2,1H3
InChIKeyQQHFRLMJZIWUMS-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.89
Rot. Bonds6

About ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate

ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate (PubChem CID 89447303) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate
PubChem CID89447303
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Nameethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO5/c1-2-24-17(21)15(13-5-3-4-6-14(13)19(22)23)16(20)11-7-9-12(18)10-8-11/h3-10,15H,2H2,1H3
InChIKeyQQHFRLMJZIWUMS-UHFFFAOYSA-N
XLogP3.89
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate
CID 134956496
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate
CID 10642570

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate (CID 89447303) is ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(Br)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate?
The InChIKey is QQHFRLMJZIWUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5/c1-2-24-17(21)15(13-5-3-4-6-14(13)19(22)23)16(20)11-7-9-12(18)10-8-11/h3-10,15H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate?
ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate has a molecular weight of 392.21 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 89447303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).