ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate

C12H11NO7 — CID 58781535

IUPACethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO7/c1-2-20-12(17)4-3-9(14)7-5-10(15)11(16)6-8(7)13(18)19/h3-6,15-16H,2H2,1H3/b4-3+
InChIKeyZSYGPBDUADVJEE-ONEGZZNKSA-N
MW281.22 g/mol
LogP1.31
Rot. Bonds5

About ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate

ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate (PubChem CID 58781535) has the molecular formula C12H11NO7 and a molecular weight of 281.22 g/mol. Its IUPAC name is ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate
PubChem CID58781535
Molecular FormulaC12H11NO7
Molecular Weight281.22 g/mol
Exact Mass281.05
IUPAC Nameethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO7/c1-2-20-12(17)4-3-9(14)7-5-10(15)11(16)6-8(7)13(18)19/h3-6,15-16H,2H2,1H3/b4-3+
InChIKeyZSYGPBDUADVJEE-ONEGZZNKSA-N
XLogP1.31
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate
CID 118553115
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one
CID 118152186
ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 27054354
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl (E)-4-oxopent-2-enoate;nitromethane
CID 160922677

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate (CID 58781535) is ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)c1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate?
The InChIKey is ZSYGPBDUADVJEE-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11NO7/c1-2-20-12(17)4-3-9(14)7-5-10(15)11(16)6-8(7)13(18)19/h3-6,15-16H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate?
ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate has a molecular weight of 281.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 58781535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).