[4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid

C12H18NO5P — CID 67254159

IUPAC[4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid
SMILESCC(C)c1c([N+](=O)[O-])ccc(P(=O)(O)O)c1C(C)C
InChIInChI=1S/C12H18NO5P/c1-7(2)11-9(13(14)15)5-6-10(19(16,17)18)12(11)8(3)4/h5-8H,1-4H3,(H2,16,17,18)
InChIKeyGGBJHAADYMVSPU-UHFFFAOYSA-N
MW287.25 g/mol
LogP2.64
Rot. Bonds4

About [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid

[4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid (PubChem CID 67254159) has the molecular formula C12H18NO5P and a molecular weight of 287.25 g/mol. Its IUPAC name is [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid
PubChem CID67254159
Molecular FormulaC12H18NO5P
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name[4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid
SMILESCC(C)c1c([N+](=O)[O-])ccc(P(=O)(O)O)c1C(C)C
InChIInChI=1S/C12H18NO5P/c1-7(2)11-9(13(14)15)5-6-10(19(16,17)18)12(11)8(3)4/h5-8H,1-4H3,(H2,16,17,18)
InChIKeyGGBJHAADYMVSPU-UHFFFAOYSA-N
XLogP2.64
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene
CID 67571058
cyano-(5-methyl-2-nitrophenyl)phosphinic acid
CID 67552975
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
CID 23403382
(2-nitrophenyl)-propylphosphinic acid
CID 126564276
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
1-nitro-2-propan-2-yl-3-tridecylbenzene
CID 154364916
6-chloro-3-nitro-2-propan-2-ylpyridine
CID 79079026
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid?
The IUPAC name of [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid (CID 67254159) is [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid.
What is the SMILES notation for [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid?
The canonical SMILES for [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid is CC(C)c1c([N+](=O)[O-])ccc(P(=O)(O)O)c1C(C)C.
What is the InChIKey of [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid?
The InChIKey is GGBJHAADYMVSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO5P/c1-7(2)11-9(13(14)15)5-6-10(19(16,17)18)12(11)8(3)4/h5-8H,1-4H3,(H2,16,17,18).
What are the key properties of [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid?
[4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid has a molecular weight of 287.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid is sourced from PubChem (CID 67254159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).