2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol

C12H10N2O8 — CID 162059656

IUPAC2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol
SMILESO=[N+]([O-])c1c(O)cccc1O.O=[N+]([O-])c1cc(O)ccc1O
InChIInChI=1S/2C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11;8-4-2-1-3-5(9)6(4)7(10)11/h2*1-3,8-9H
InChIKeyYZQUGAKXEJSGNP-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.01
Rot. Bonds2

About 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol

2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol (PubChem CID 162059656) has the molecular formula C12H10N2O8 and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol.

Molecular Properties

Compound Name2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol
PubChem CID162059656
Molecular FormulaC12H10N2O8
Molecular Weight310.22 g/mol
Exact Mass310.04
IUPAC Name2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol
SMILESO=[N+]([O-])c1c(O)cccc1O.O=[N+]([O-])c1cc(O)ccc1O
InChIInChI=1S/2C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11;8-4-2-1-3-5(9)6(4)7(10)11/h2*1-3,8-9H
InChIKeyYZQUGAKXEJSGNP-UHFFFAOYSA-N
XLogP2.01
TPSA167.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
2,3-dinitrophenol;2,3,4-trinitrophenol
CID 88658203
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085
6-(4-hydroxy-3-nitrophenyl)naphthalen-2-ol
CID 71089393
4-hydroxy-2-nitrophenolate
CID 36690956
4-methyl-3-nitrophenol
CID 16271
azane;2,4-dinitrophenol;hydrate
CID 174664401
2,4-dinitrobenzene-1,3-diol;iron(2+)
CID 88924073
2-nitro-4-phenylphenol
CID 13447
2,3-dinitrophenol;1H-pyrrole
CID 141490929
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
4-(4-hydroxy-2-nitrophenyl)sulfonyl-3-nitrophenol
CID 19786005

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol?
The IUPAC name of 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol (CID 162059656) is 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol.
What is the SMILES notation for 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol?
The canonical SMILES for 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol is O=[N+]([O-])c1c(O)cccc1O.O=[N+]([O-])c1cc(O)ccc1O.
What is the InChIKey of 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol?
The InChIKey is YZQUGAKXEJSGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11;8-4-2-1-3-5(9)6(4)7(10)11/h2*1-3,8-9H.
What are the key properties of 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol?
2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol has a molecular weight of 310.22 g/mol, XLogP of 2.01, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol is sourced from PubChem (CID 162059656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).