2-nitrobenzene-1,3-diol

C6H5NO4 — CID 11760

IUPAC2-nitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1c(O)cccc1O
InChIInChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H
InChIKeyZLCPKMIJYMHZMJ-UHFFFAOYSA-N
MW155.11 g/mol
LogP1.01
Rot. Bonds1

About 2-nitrobenzene-1,3-diol

2-nitrobenzene-1,3-diol (PubChem CID 11760) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is 2-nitrobenzene-1,3-diol.

Molecular Properties

Compound Name2-nitrobenzene-1,3-diol
PubChem CID11760
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Name2-nitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1c(O)cccc1O
InChIInChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H
InChIKeyZLCPKMIJYMHZMJ-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-Dinitrophenol
CID 1493
Roxarsone
CID 5104
2,6-Dinitrophenol
CID 11312
2-Nitrophenol
CID 6947
Magneson
CID 6320
Styphnic acid
CID 6721
2,4-Dinitroresorcinol
CID 10613
4-Nitroresorcinol
CID 76623
2-Fluoro-6-nitrophenol
CID 73710
2-Aminoresorcinol
CID 69451
Barium bis(2,4,6-trinitroresorcinolate)
CID 21116072
4-(2-(3-Nitrophenyl)diazenyl)-1,3-benzenediol
CID 221121

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzene-1,3-diol?
The IUPAC name of 2-nitrobenzene-1,3-diol (CID 11760) is 2-nitrobenzene-1,3-diol.
What is the SMILES notation for 2-nitrobenzene-1,3-diol?
The canonical SMILES for 2-nitrobenzene-1,3-diol is O=[N+]([O-])c1c(O)cccc1O.
What is the InChIKey of 2-nitrobenzene-1,3-diol?
The InChIKey is ZLCPKMIJYMHZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H.
What are the key properties of 2-nitrobenzene-1,3-diol?
2-nitrobenzene-1,3-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 2-nitrobenzene-1,3-diol is sourced from PubChem (CID 11760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).