(4-nitrophenyl)methyl-phenylphosphinic acid

C13H12NO4P — CID 10446198

IUPAC(4-nitrophenyl)methyl-phenylphosphinic acid
SMILESO=[N+]([O-])c1ccc(CP(=O)(O)c2ccccc2)cc1
InChIInChI=1S/C13H12NO4P/c15-14(16)12-8-6-11(7-9-12)10-19(17,18)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
InChIKeyZHAGTHSZHZNQRZ-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.69
Rot. Bonds4

About (4-nitrophenyl)methyl-phenylphosphinic acid

(4-nitrophenyl)methyl-phenylphosphinic acid (PubChem CID 10446198) has the molecular formula C13H12NO4P and a molecular weight of 277.22 g/mol. Its IUPAC name is (4-nitrophenyl)methyl-phenylphosphinic acid.

Molecular Properties

Compound Name(4-nitrophenyl)methyl-phenylphosphinic acid
PubChem CID10446198
Molecular FormulaC13H12NO4P
Molecular Weight277.22 g/mol
Exact Mass277.05
IUPAC Name(4-nitrophenyl)methyl-phenylphosphinic acid
SMILESO=[N+]([O-])c1ccc(CP(=O)(O)c2ccccc2)cc1
InChIInChI=1S/C13H12NO4P/c15-14(16)12-8-6-11(7-9-12)10-19(17,18)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
InChIKeyZHAGTHSZHZNQRZ-UHFFFAOYSA-N
XLogP2.69
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

hydroxy-[(4-nitrophenyl)methyl]phosphinate
CID 39843016
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
(4-nitrophenyl)-diphenyl-sulfanylidene-λ5-phosphane
CID 71366671
1-diphenylphosphoryl-2-[(4-nitrophenyl)methoxy]benzene
CID 19587731
nitrobenzene;phenylmethanol
CID 160558550
carbonic acid;nitrobenzene
CID 158100196
carbonic acid;nitrobenzene
CID 68662598
nitrobenzene;sulfanol
CID 174553859
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
azanium nitrobenzene
CID 22989049

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl-phenylphosphinic acid?
The IUPAC name of (4-nitrophenyl)methyl-phenylphosphinic acid (CID 10446198) is (4-nitrophenyl)methyl-phenylphosphinic acid.
What is the SMILES notation for (4-nitrophenyl)methyl-phenylphosphinic acid?
The canonical SMILES for (4-nitrophenyl)methyl-phenylphosphinic acid is O=[N+]([O-])c1ccc(CP(=O)(O)c2ccccc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl-phenylphosphinic acid?
The InChIKey is ZHAGTHSZHZNQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO4P/c15-14(16)12-8-6-11(7-9-12)10-19(17,18)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18).
What are the key properties of (4-nitrophenyl)methyl-phenylphosphinic acid?
(4-nitrophenyl)methyl-phenylphosphinic acid has a molecular weight of 277.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl-phenylphosphinic acid is sourced from PubChem (CID 10446198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).