dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate

C15H16BrNO6 — CID 102365596

IUPACdimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C/c1ccc(Br)cc1)C[N+](=O)[O-]
InChIInChI=1S/C15H16BrNO6/c1-22-14(18)13(15(19)23-2)11(9-17(20)21)6-3-10-4-7-12(16)8-5-10/h3-8,11,13H,9H2,1-2H3/b6-3+/t11-/m1/s1
InChIKeyKAEVDFIUTSXROZ-ZXCPCRMDSA-N
MW386.20 g/mol
LogP2.32
Rot. Bonds7

About dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate

dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate (PubChem CID 102365596) has the molecular formula C15H16BrNO6 and a molecular weight of 386.20 g/mol. Its IUPAC name is dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate
PubChem CID102365596
Molecular FormulaC15H16BrNO6
Molecular Weight386.20 g/mol
Exact Mass385.02
IUPAC Namedimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C/c1ccc(Br)cc1)C[N+](=O)[O-]
InChIInChI=1S/C15H16BrNO6/c1-22-14(18)13(15(19)23-2)11(9-17(20)21)6-3-10-4-7-12(16)8-5-10/h3-8,11,13H,9H2,1-2H3/b6-3+/t11-/m1/s1
InChIKeyKAEVDFIUTSXROZ-ZXCPCRMDSA-N
XLogP2.32
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 52.32
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

methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate
CID 141258063
[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652
CID 162406788
CID 162406788
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate
CID 102578095
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
CID 11023882
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate
CID 139253157
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
CID 75299981
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate (CID 102365596) is dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=C/c1ccc(Br)cc1)C[N+](=O)[O-].
What is the InChIKey of dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate?
The InChIKey is KAEVDFIUTSXROZ-ZXCPCRMDSA-N. The full InChI is InChI=1S/C15H16BrNO6/c1-22-14(18)13(15(19)23-2)11(9-17(20)21)6-3-10-4-7-12(16)8-5-10/h3-8,11,13H,9H2,1-2H3/b6-3+/t11-/m1/s1.
What are the key properties of dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate?
dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate has a molecular weight of 386.20 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate is sourced from PubChem (CID 102365596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).