ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate

C13H14BrNO5 — CID 79842764

IUPACethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
SMILESC=C(COc1c(C)cc(Br)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H14BrNO5/c1-4-19-13(16)9(3)7-20-12-8(2)5-10(14)6-11(12)15(17)18/h5-6H,3-4,7H2,1-2H3
InChIKeyLYSRNTJEZBBCJE-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.16
Rot. Bonds6

About ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate

ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate (PubChem CID 79842764) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
PubChem CID79842764
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Nameethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
SMILESC=C(COc1c(C)cc(Br)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H14BrNO5/c1-4-19-13(16)9(3)7-20-12-8(2)5-10(14)6-11(12)15(17)18/h5-6H,3-4,7H2,1-2H3
InChIKeyLYSRNTJEZBBCJE-UHFFFAOYSA-N
XLogP3.16
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.16
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

ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
CID 65430147
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 79843602
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 79843601
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate (CID 79842764) is ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate is C=C(COc1c(C)cc(Br)cc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate?
The InChIKey is LYSRNTJEZBBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-4-19-13(16)9(3)7-20-12-8(2)5-10(14)6-11(12)15(17)18/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate?
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate has a molecular weight of 344.16 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate is sourced from PubChem (CID 79842764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).