methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate

C12H12BrNO5 — CID 113497782

IUPACmethyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/COc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H12BrNO5/c1-8(12(15)18-2)6-7-19-10-5-3-4-9(11(10)13)14(16)17/h3-6H,7H2,1-2H3/b8-6+
InChIKeyLHMHXXGXDXDHMB-SOFGYWHQSA-N
MW330.13 g/mol
LogP2.86
Rot. Bonds5

About methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate

methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate (PubChem CID 113497782) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
PubChem CID113497782
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Namemethyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/COc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H12BrNO5/c1-8(12(15)18-2)6-7-19-10-5-3-4-9(11(10)13)14(16)17/h3-6H,7H2,1-2H3/b8-6+
InChIKeyLHMHXXGXDXDHMB-SOFGYWHQSA-N
XLogP2.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate
CID 77074652
propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
CID 113497784
methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate
CID 103201508
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073868
2-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77076354
methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
CID 77076214
methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate
CID 25243125
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate
CID 77074437
methyl 4-[3-(methoxymethyl)phenoxy]-2-methylbut-2-enoate
CID 77075114
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate (CID 113497782) is methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate is COC(=O)/C(C)=C/COc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate?
The InChIKey is LHMHXXGXDXDHMB-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-8(12(15)18-2)6-7-19-10-5-3-4-9(11(10)13)14(16)17/h3-6H,7H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate?
methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate has a molecular weight of 330.13 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate is sourced from PubChem (CID 113497782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).