1-ethoxy-2-nitroethenol

C4H7NO4 — CID 58981274

IUPAC1-ethoxy-2-nitroethenol
SMILESCCOC(O)=C[N+](=O)[O-]
InChIInChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h3,6H,2H2,1H3
InChIKeyWPPLFWCBKJISCJ-UHFFFAOYSA-N
MW133.10 g/mol
LogP0.66
Rot. Bonds3

About 1-ethoxy-2-nitroethenol

1-ethoxy-2-nitroethenol (PubChem CID 58981274) has the molecular formula C4H7NO4 and a molecular weight of 133.10 g/mol. Its IUPAC name is 1-ethoxy-2-nitroethenol.

Molecular Properties

Compound Name1-ethoxy-2-nitroethenol
PubChem CID58981274
Molecular FormulaC4H7NO4
Molecular Weight133.10 g/mol
Exact Mass133.04
IUPAC Name1-ethoxy-2-nitroethenol
SMILESCCOC(O)=C[N+](=O)[O-]
InChIInChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h3,6H,2H2,1H3
InChIKeyWPPLFWCBKJISCJ-UHFFFAOYSA-N
XLogP0.66
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (E)-2-cyano-3-nitroprop-2-enoate
CID 21234990
(1Z,5Z)-1,6-diethoxyhexa-1,5-diene-1,6-diol
CID 50897516
1-nitrobut-1-ene-2-thiol
CID 175323961
1-N'-ethyl-1-N'-methoxy-2-nitroethene-1,1-diamine
CID 141318868
ethyl (2E,4E)-5-nitropenta-2,4-dienoate
CID 13296902
ethyl (Z)-2-(2-methylphenyl)-3-nitroprop-2-enoate
CID 135078832
2,3-dimethyl-1,4-dinitrobuta-1,3-diene
CID 71423642
(2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium
CID 76822814
copper;ethyl nitrate
CID 146280081
copper(1+);1-ethoxyethenolate
CID 73187688
(Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene
CID 23268065
diethyl 2-(2-nitroethylidene)propanedioate
CID 174558606

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-nitroethenol?
The IUPAC name of 1-ethoxy-2-nitroethenol (CID 58981274) is 1-ethoxy-2-nitroethenol.
What is the SMILES notation for 1-ethoxy-2-nitroethenol?
The canonical SMILES for 1-ethoxy-2-nitroethenol is CCOC(O)=C[N+](=O)[O-].
What is the InChIKey of 1-ethoxy-2-nitroethenol?
The InChIKey is WPPLFWCBKJISCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h3,6H,2H2,1H3.
What are the key properties of 1-ethoxy-2-nitroethenol?
1-ethoxy-2-nitroethenol has a molecular weight of 133.10 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-nitroethenol is sourced from PubChem (CID 58981274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).