diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate

C15H18BrNO6 — CID 85435961

IUPACdiethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C15H18BrNO6/c1-3-22-14(18)13(15(19)23-4-2)11(9-17(20)21)10-7-5-6-8-12(10)16/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyMEXCOGVRVDDCAH-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.55
Rot. Bonds8

About diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate

diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate (PubChem CID 85435961) has the molecular formula C15H18BrNO6 and a molecular weight of 388.21 g/mol. Its IUPAC name is diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
PubChem CID85435961
Molecular FormulaC15H18BrNO6
Molecular Weight388.21 g/mol
Exact Mass387.03
IUPAC Namediethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C15H18BrNO6/c1-3-22-14(18)13(15(19)23-4-2)11(9-17(20)21)10-7-5-6-8-12(10)16/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyMEXCOGVRVDDCAH-UHFFFAOYSA-N
XLogP2.55
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
CID 11023882
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate
CID 155104905
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
ethyl 2-(2,3-dibromophenyl)propanoate
CID 141245213
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846
(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol
CID 102159950

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate (CID 85435961) is diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate?
The InChIKey is MEXCOGVRVDDCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO6/c1-3-22-14(18)13(15(19)23-4-2)11(9-17(20)21)10-7-5-6-8-12(10)16/h5-8,11,13H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate?
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate has a molecular weight of 388.21 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 85435961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).