(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate

C5H6NO5- — CID 54676506

IUPAC(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate
SMILESCOC(=O)/C(=C(/C)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7NO5/c1-3(7)4(6(9)10)5(8)11-2/h7H,1-2H3/p-1/b4-3+
InChIKeyYWSIHOSTYWUAAK-ONEGZZNKSA-M
MW160.10 g/mol
LogP-0.97
Rot. Bonds2

About (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate

(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate (PubChem CID 54676506) has the molecular formula C5H6NO5- and a molecular weight of 160.10 g/mol. Its IUPAC name is (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Name(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate
PubChem CID54676506
Molecular FormulaC5H6NO5-
Molecular Weight160.10 g/mol
Exact Mass160.03
IUPAC Name(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate
SMILESCOC(=O)/C(=C(/C)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7NO5/c1-3(7)4(6(9)10)5(8)11-2/h7H,1-2H3/p-1/b4-3+
InChIKeyYWSIHOSTYWUAAK-ONEGZZNKSA-M
XLogP-0.97
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.10
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-nitrobut-2-enoate
CID 12572507
methyl 3-amino-2-nitroprop-2-enoate
CID 23278656
dimethyl oxalate
CID 11120
bis(cerium(3+));acetate;nitrate
CID 22023657
calcium;acetate;nitrate
CID 175242971
sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23691555
3-methoxy-3-oxo(313C)prop-1-en-2-olate
CID 102061344
methyl nitrate
CID 11724
dimethyl oxalate;hydrochloride
CID 172754902
3-hydrazinyl-2-nitrobut-2-enehydrazide
CID 71382918
methyl (Z)-3-(tert-butylamino)-2-nitroprop-2-enoate
CID 2245172
methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
CID 146201046

Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate?
The IUPAC name of (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate (CID 54676506) is (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate.
What is the SMILES notation for (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate?
The canonical SMILES for (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate is COC(=O)/C(=C(/C)[O-])[N+](=O)[O-].
What is the InChIKey of (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate?
The InChIKey is YWSIHOSTYWUAAK-ONEGZZNKSA-M. The full InChI is InChI=1S/C5H7NO5/c1-3(7)4(6(9)10)5(8)11-2/h7H,1-2H3/p-1/b4-3+.
What are the key properties of (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate?
(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate has a molecular weight of 160.10 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate is sourced from PubChem (CID 54676506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).