[(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate

C22H31BrN2O12 — CID 161419695

IUPAC[(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate
SMILESC=C/C=C/OC(C)=O.CCOC(=O)C(Br)C[N+](=O)[O-].CCOC(=O)[C@@H]1CC=C[C@@H](OC(C)=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C11H15NO6.C6H8O2.C5H8BrNO4/c1-3-17-11(14)8-5-4-6-9(18-7(2)13)10(8)12(15)16;1-3-4-5-8-6(2)7;1-2-11-5(8)4(6)3-7(9)10/h4,6,8-10H,3,5H2,1-2H3;3-5H,1H2,2H3;4H,2-3H2,1H3/b;5-4+;/t8-,9-,10+;;/m1../s1
InChIKeyVWOHDEGJEADLHY-HXZMFDKZSA-N
MW595.40 g/mol
LogP2.54
Rot. Bonds10

About [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate

[(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate (PubChem CID 161419695) has the molecular formula C22H31BrN2O12 and a molecular weight of 595.40 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate
PubChem CID161419695
Molecular FormulaC22H31BrN2O12
Molecular Weight595.40 g/mol
Exact Mass594.11
IUPAC Name[(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate
SMILESC=C/C=C/OC(C)=O.CCOC(=O)C(Br)C[N+](=O)[O-].CCOC(=O)[C@@H]1CC=C[C@@H](OC(C)=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C11H15NO6.C6H8O2.C5H8BrNO4/c1-3-17-11(14)8-5-4-6-9(18-7(2)13)10(8)12(15)16;1-3-4-5-8-6(2)7;1-2-11-5(8)4(6)3-7(9)10/h4,6,8-10H,3,5H2,1-2H3;3-5H,1H2,2H3;4H,2-3H2,1H3/b;5-4+;/t8-,9-,10+;;/m1../s1
InChIKeyVWOHDEGJEADLHY-HXZMFDKZSA-N
XLogP2.54
TPSA191.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate
CID 139417091
(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 71355610
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
3-bromo-4-nitrobutan-2-one
CID 10012895
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
ethenyl acetate;ethyl butanoate
CID 174534174
cyclopropyl 2-methyl-3-nitropropanoate
CID 175163341
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
(3-methyl-1-nitrohexan-2-yl) acetate
CID 59526463
ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980549

Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate?
The IUPAC name of [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate (CID 161419695) is [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate is C=C/C=C/OC(C)=O.CCOC(=O)C(Br)C[N+](=O)[O-].CCOC(=O)[C@@H]1CC=C[C@@H](OC(C)=O)[C@H]1[N+](=O)[O-].
What is the InChIKey of [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate?
The InChIKey is VWOHDEGJEADLHY-HXZMFDKZSA-N. The full InChI is InChI=1S/C11H15NO6.C6H8O2.C5H8BrNO4/c1-3-17-11(14)8-5-4-6-9(18-7(2)13)10(8)12(15)16;1-3-4-5-8-6(2)7;1-2-11-5(8)4(6)3-7(9)10/h4,6,8-10H,3,5H2,1-2H3;3-5H,1H2,2H3;4H,2-3H2,1H3/b;5-4+;/t8-,9-,10+;;/m1../s1.
What are the key properties of [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate?
[(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate has a molecular weight of 595.40 g/mol, XLogP of 2.54, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate is sourced from PubChem (CID 161419695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).