4-[(E)-2-nitroethenyl]benzene-1,2-diol

C8H7NO4 — CID 6439158

IUPAC4-[(E)-2-nitroethenyl]benzene-1,2-diol
SMILESO=[N+]([O-])/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C8H7NO4/c10-7-2-1-6(5-8(7)11)3-4-9(12)13/h1-5,10-11H/b4-3+
InChIKeyLLJASJHXECDHOM-ONEGZZNKSA-N
MW181.15 g/mol
LogP1.35
Rot. Bonds2

About 4-[(E)-2-nitroethenyl]benzene-1,2-diol

4-[(E)-2-nitroethenyl]benzene-1,2-diol (PubChem CID 6439158) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 4-[(E)-2-nitroethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-nitroethenyl]benzene-1,2-diol
PubChem CID6439158
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name4-[(E)-2-nitroethenyl]benzene-1,2-diol
SMILESO=[N+]([O-])/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C8H7NO4/c10-7-2-1-6(5-8(7)11)3-4-9(12)13/h1-5,10-11H/b4-3+
InChIKeyLLJASJHXECDHOM-ONEGZZNKSA-N
XLogP1.35
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-[(E)-2-nitroethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-nitroethenyl]benzene-1,2-diol (CID 6439158) is 4-[(E)-2-nitroethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-nitroethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-nitroethenyl]benzene-1,2-diol is O=[N+]([O-])/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-2-nitroethenyl]benzene-1,2-diol?
The InChIKey is LLJASJHXECDHOM-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H7NO4/c10-7-2-1-6(5-8(7)11)3-4-9(12)13/h1-5,10-11H/b4-3+.
What are the key properties of 4-[(E)-2-nitroethenyl]benzene-1,2-diol?
4-[(E)-2-nitroethenyl]benzene-1,2-diol has a molecular weight of 181.15 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-nitroethenyl]benzene-1,2-diol is sourced from PubChem (CID 6439158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).