3-nitrobenzene-1,2-diol

C6H5NO4 — CID 4675622

IUPAC3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cccc(O)c1O
InChIInChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H
InChIKeyYHKWFDPEASWKFQ-UHFFFAOYSA-N
MW155.11 g/mol
LogP1.01
Rot. Bonds1

About 3-nitrobenzene-1,2-diol

3-nitrobenzene-1,2-diol (PubChem CID 4675622) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is 3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name3-nitrobenzene-1,2-diol
PubChem CID4675622
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Name3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cccc(O)c1O
InChIInChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H
InChIKeyYHKWFDPEASWKFQ-UHFFFAOYSA-N
XLogP1.01
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 51.01
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 3-nitrobenzene-1,2-diol?
The IUPAC name of 3-nitrobenzene-1,2-diol (CID 4675622) is 3-nitrobenzene-1,2-diol.
What is the SMILES notation for 3-nitrobenzene-1,2-diol?
The canonical SMILES for 3-nitrobenzene-1,2-diol is O=[N+]([O-])c1cccc(O)c1O.
What is the InChIKey of 3-nitrobenzene-1,2-diol?
The InChIKey is YHKWFDPEASWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H.
What are the key properties of 3-nitrobenzene-1,2-diol?
3-nitrobenzene-1,2-diol has a molecular weight of 155.11 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzene-1,2-diol is sourced from PubChem (CID 4675622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).