2-(4-nitrophenyl)propylphosphonic acid

C9H12NO5P — CID 174308043

IUPAC2-(4-nitrophenyl)propylphosphonic acid
SMILESCC(CP(=O)(O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO5P/c1-7(6-16(13,14)15)8-2-4-9(5-3-8)10(11)12/h2-5,7H,6H2,1H3,(H2,13,14,15)
InChIKeyFNXHPTYDSZPGTD-UHFFFAOYSA-N
MW245.17 g/mol
LogP1.88
Rot. Bonds4

About 2-(4-nitrophenyl)propylphosphonic acid

2-(4-nitrophenyl)propylphosphonic acid (PubChem CID 174308043) has the molecular formula C9H12NO5P and a molecular weight of 245.17 g/mol. Its IUPAC name is 2-(4-nitrophenyl)propylphosphonic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)propylphosphonic acid
PubChem CID174308043
Molecular FormulaC9H12NO5P
Molecular Weight245.17 g/mol
Exact Mass245.05
IUPAC Name2-(4-nitrophenyl)propylphosphonic acid
SMILESCC(CP(=O)(O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO5P/c1-7(6-16(13,14)15)8-2-4-9(5-3-8)10(11)12/h2-5,7H,6H2,1H3,(H2,13,14,15)
InChIKeyFNXHPTYDSZPGTD-UHFFFAOYSA-N
XLogP1.88
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 51.88
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

1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
1-hexan-2-yl-4-nitrobenzene
CID 57119541
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
CID 118149789
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
2-[2-(4-nitrophenyl)propylamino]ethanol
CID 138739902
2,6-dichloro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702472
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
1-hept-4-en-2-yl-4-nitrobenzene
CID 143531546
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)propylphosphonic acid?
The IUPAC name of 2-(4-nitrophenyl)propylphosphonic acid (CID 174308043) is 2-(4-nitrophenyl)propylphosphonic acid.
What is the SMILES notation for 2-(4-nitrophenyl)propylphosphonic acid?
The canonical SMILES for 2-(4-nitrophenyl)propylphosphonic acid is CC(CP(=O)(O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)propylphosphonic acid?
The InChIKey is FNXHPTYDSZPGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5P/c1-7(6-16(13,14)15)8-2-4-9(5-3-8)10(11)12/h2-5,7H,6H2,1H3,(H2,13,14,15).
What are the key properties of 2-(4-nitrophenyl)propylphosphonic acid?
2-(4-nitrophenyl)propylphosphonic acid has a molecular weight of 245.17 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)propylphosphonic acid is sourced from PubChem (CID 174308043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).