3-(2,4-dinitrophenoxy)benzene-1,2-diol

C12H8N2O7 — CID 174671523

IUPAC3-(2,4-dinitrophenoxy)benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(Oc2cccc(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O7/c15-9-2-1-3-11(12(9)16)21-10-5-4-7(13(17)18)6-8(10)14(19)20/h1-6,15-16H
InChIKeyIRSUZWDBWAKTAY-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.71
Rot. Bonds4

About 3-(2,4-dinitrophenoxy)benzene-1,2-diol

3-(2,4-dinitrophenoxy)benzene-1,2-diol (PubChem CID 174671523) has the molecular formula C12H8N2O7 and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-(2,4-dinitrophenoxy)benzene-1,2-diol.

Molecular Properties

Compound Name3-(2,4-dinitrophenoxy)benzene-1,2-diol
PubChem CID174671523
Molecular FormulaC12H8N2O7
Molecular Weight292.20 g/mol
Exact Mass292.03
IUPAC Name3-(2,4-dinitrophenoxy)benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(Oc2cccc(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O7/c15-9-2-1-3-11(12(9)16)21-10-5-4-7(13(17)18)6-8(10)14(19)20/h1-6,15-16H
InChIKeyIRSUZWDBWAKTAY-UHFFFAOYSA-N
XLogP2.71
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
8-(2,4-dinitrophenoxy)quinoline
CID 1422298
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
azane;2,4-dinitrophenol;hydrate
CID 174664401
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
CID 141160681
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
CID 66438461

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitrophenoxy)benzene-1,2-diol?
The IUPAC name of 3-(2,4-dinitrophenoxy)benzene-1,2-diol (CID 174671523) is 3-(2,4-dinitrophenoxy)benzene-1,2-diol.
What is the SMILES notation for 3-(2,4-dinitrophenoxy)benzene-1,2-diol?
The canonical SMILES for 3-(2,4-dinitrophenoxy)benzene-1,2-diol is O=[N+]([O-])c1ccc(Oc2cccc(O)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4-dinitrophenoxy)benzene-1,2-diol?
The InChIKey is IRSUZWDBWAKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O7/c15-9-2-1-3-11(12(9)16)21-10-5-4-7(13(17)18)6-8(10)14(19)20/h1-6,15-16H.
What are the key properties of 3-(2,4-dinitrophenoxy)benzene-1,2-diol?
3-(2,4-dinitrophenoxy)benzene-1,2-diol has a molecular weight of 292.20 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenoxy)benzene-1,2-diol is sourced from PubChem (CID 174671523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).