ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate

C12H12BrNO6 — CID 5475329

IUPACethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1cc(Br)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrNO6/c1-3-20-12(16)10(15)5-7-4-8(13)11(19-2)6-9(7)14(17)18/h4-6,15H,3H2,1-2H3/b10-5-
InChIKeyOTMRUOWCZFAQJW-YHYXMXQVSA-N
MW346.13 g/mol
LogP2.83
Rot. Bonds5

About ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate

ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate (PubChem CID 5475329) has the molecular formula C12H12BrNO6 and a molecular weight of 346.13 g/mol. Its IUPAC name is ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
PubChem CID5475329
Molecular FormulaC12H12BrNO6
Molecular Weight346.13 g/mol
Exact Mass344.98
IUPAC Nameethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1cc(Br)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrNO6/c1-3-20-12(16)10(15)5-7-4-8(13)11(19-2)6-9(7)14(17)18/h4-6,15H,3H2,1-2H3/b10-5-
InChIKeyOTMRUOWCZFAQJW-YHYXMXQVSA-N
XLogP2.83
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-nitrophenyl)methylidene]butanoate
CID 168984405
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316
ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 175399041
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460
ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 140636434
1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
CID 174223066

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate (CID 5475329) is ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate is CCOC(=O)/C(O)=C/c1cc(Br)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate?
The InChIKey is OTMRUOWCZFAQJW-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H12BrNO6/c1-3-20-12(16)10(15)5-7-4-8(13)11(19-2)6-9(7)14(17)18/h4-6,15H,3H2,1-2H3/b10-5-.
What are the key properties of ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate?
ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate has a molecular weight of 346.13 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate is sourced from PubChem (CID 5475329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).