2-nitro-1-(4-nitrophenyl)propane-1,3-diol

C9H10N2O6 — CID 13468905

IUPAC2-nitro-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)[N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O6/c12-5-8(11(16)17)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,12-13H,5H2
InChIKeyORGZEULXRXFJQB-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.27
Rot. Bonds5

About 2-nitro-1-(4-nitrophenyl)propane-1,3-diol

2-nitro-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 13468905) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-nitro-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-nitro-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID13468905
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name2-nitro-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)[N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O6/c12-5-8(11(16)17)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,12-13H,5H2
InChIKeyORGZEULXRXFJQB-UHFFFAOYSA-N
XLogP0.27
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol
CID 93003157
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
bis(4-nitrophenyl)methanol
CID 12768612
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
CID 151398704
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2-nitro-1-(4-nitrophenyl)propane-1,3-diol (CID 13468905) is 2-nitro-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2-nitro-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2-nitro-1-(4-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1ccc(C(O)C(CO)[N+](=O)[O-])cc1.
What is the InChIKey of 2-nitro-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is ORGZEULXRXFJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c12-5-8(11(16)17)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,12-13H,5H2.
What are the key properties of 2-nitro-1-(4-nitrophenyl)propane-1,3-diol?
2-nitro-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 242.19 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 13468905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).