5-ethenyl-4-nitrobenzene-1,2,3-triol

C8H7NO5 — CID 139503581

IUPAC5-ethenyl-4-nitrobenzene-1,2,3-triol
SMILESC=Cc1cc(O)c(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-2-4-3-5(10)7(11)8(12)6(4)9(13)14/h2-3,10-12H,1H2
InChIKeyUOWSVCXJCZWOTP-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.35
Rot. Bonds2

About 5-ethenyl-4-nitrobenzene-1,2,3-triol

5-ethenyl-4-nitrobenzene-1,2,3-triol (PubChem CID 139503581) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 5-ethenyl-4-nitrobenzene-1,2,3-triol.

Molecular Properties

Compound Name5-ethenyl-4-nitrobenzene-1,2,3-triol
PubChem CID139503581
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name5-ethenyl-4-nitrobenzene-1,2,3-triol
SMILESC=Cc1cc(O)c(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-2-4-3-5(10)7(11)8(12)6(4)9(13)14/h2-3,10-12H,1H2
InChIKeyUOWSVCXJCZWOTP-UHFFFAOYSA-N
XLogP1.35
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 5-ethenyl-4-nitrobenzene-1,2,3-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4-nitrobenzene-1,2,3-triol?
The IUPAC name of 5-ethenyl-4-nitrobenzene-1,2,3-triol (CID 139503581) is 5-ethenyl-4-nitrobenzene-1,2,3-triol.
What is the SMILES notation for 5-ethenyl-4-nitrobenzene-1,2,3-triol?
The canonical SMILES for 5-ethenyl-4-nitrobenzene-1,2,3-triol is C=Cc1cc(O)c(O)c(O)c1[N+](=O)[O-].
What is the InChIKey of 5-ethenyl-4-nitrobenzene-1,2,3-triol?
The InChIKey is UOWSVCXJCZWOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-2-4-3-5(10)7(11)8(12)6(4)9(13)14/h2-3,10-12H,1H2.
What are the key properties of 5-ethenyl-4-nitrobenzene-1,2,3-triol?
5-ethenyl-4-nitrobenzene-1,2,3-triol has a molecular weight of 197.15 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4-nitrobenzene-1,2,3-triol is sourced from PubChem (CID 139503581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).