ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate

C13H14F2N2O5 — CID 155595336

IUPACethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate
SMILESCCOC(=O)/C(=C(\C)Nc1cc(F)c(F)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C13H14F2N2O5/c1-4-22-13(18)12(17(19)20)7(2)16-10-5-8(14)9(15)6-11(10)21-3/h5-6,16H,4H2,1-3H3/b12-7-
InChIKeyVQPHQCBPQVSBCY-GHXNOFRVSA-N
MW316.26 g/mol
LogP2.46
Rot. Bonds6

About ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate

ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate (PubChem CID 155595336) has the molecular formula C13H14F2N2O5 and a molecular weight of 316.26 g/mol. Its IUPAC name is ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate
PubChem CID155595336
Molecular FormulaC13H14F2N2O5
Molecular Weight316.26 g/mol
Exact Mass316.09
IUPAC Nameethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate
SMILESCCOC(=O)/C(=C(\C)Nc1cc(F)c(F)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C13H14F2N2O5/c1-4-22-13(18)12(17(19)20)7(2)16-10-5-8(14)9(15)6-11(10)21-3/h5-6,16H,4H2,1-3H3/b12-7-
InChIKeyVQPHQCBPQVSBCY-GHXNOFRVSA-N
XLogP2.46
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate?
The IUPAC name of ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate (CID 155595336) is ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate is CCOC(=O)/C(=C(\C)Nc1cc(F)c(F)cc1OC)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate?
The InChIKey is VQPHQCBPQVSBCY-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H14F2N2O5/c1-4-22-13(18)12(17(19)20)7(2)16-10-5-8(14)9(15)6-11(10)21-3/h5-6,16H,4H2,1-3H3/b12-7-.
What are the key properties of ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate?
ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate has a molecular weight of 316.26 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4,5-difluoro-2-methoxyanilino)-2-nitrobut-2-enoate is sourced from PubChem (CID 155595336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).