ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate

C12H13BrN2O5 — CID 146279109

IUPACethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccc(Br)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O5/c1-3-20-12(16)10(15(17)18)7-14-9-5-4-8(13)6-11(9)19-2/h4-7,14H,3H2,1-2H3/b10-7-
InChIKeyWGWAYQPJZDBFQU-YFHOEESVSA-N
MW345.15 g/mol
LogP2.55
Rot. Bonds6

About ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate

ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate (PubChem CID 146279109) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate
PubChem CID146279109
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Nameethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccc(Br)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O5/c1-3-20-12(16)10(15(17)18)7-14-9-5-4-8(13)6-11(9)19-2/h4-7,14H,3H2,1-2H3/b10-7-
InChIKeyWGWAYQPJZDBFQU-YFHOEESVSA-N
XLogP2.55
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate (CID 146279109) is ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate is CCOC(=O)/C(=C/Nc1ccc(Br)cc1OC)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate?
The InChIKey is WGWAYQPJZDBFQU-YFHOEESVSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-3-20-12(16)10(15(17)18)7-14-9-5-4-8(13)6-11(9)19-2/h4-7,14H,3H2,1-2H3/b10-7-.
What are the key properties of ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate?
ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate has a molecular weight of 345.15 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate is sourced from PubChem (CID 146279109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).