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

C12H12BrNO5 — CID 65430147

IUPACethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
SMILESC=C(COc1ccc(Br)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C12H12BrNO5/c1-3-18-12(15)8(2)7-19-11-5-4-9(13)6-10(11)14(16)17/h4-6H,2-3,7H2,1H3
InChIKeyAYVLRUJRWLXMTG-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.86
Rot. Bonds6

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

ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate (PubChem CID 65430147) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
PubChem CID65430147
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Nameethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
SMILESC=C(COc1ccc(Br)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C12H12BrNO5/c1-3-18-12(15)8(2)7-19-11-5-4-9(13)6-10(11)14(16)17/h4-6H,2-3,7H2,1H3
InChIKeyAYVLRUJRWLXMTG-UHFFFAOYSA-N
XLogP2.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
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ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate
CID 169304908
3-(4-bromo-2-nitrophenoxy)-2-methyl-2-(methylamino)propanamide
CID 65429457
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate (CID 65430147) is ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate is C=C(COc1ccc(Br)cc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate?
The InChIKey is AYVLRUJRWLXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-3-18-12(15)8(2)7-19-11-5-4-9(13)6-10(11)14(16)17/h4-6H,2-3,7H2,1H3.
What are the key properties of ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate?
ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate has a molecular weight of 330.13 g/mol, XLogP of 2.86, 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-nitrophenoxy)methyl]prop-2-enoate is sourced from PubChem (CID 65430147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).