cyano-(5-methyl-2-nitrophenyl)phosphinic acid

C8H7N2O4P — CID 67552975

IUPACcyano-(5-methyl-2-nitrophenyl)phosphinic acid
SMILESCc1ccc([N+](=O)[O-])c(P(=O)(O)C#N)c1
InChIInChI=1S/C8H7N2O4P/c1-6-2-3-7(10(11)12)8(4-6)15(13,14)5-9/h2-4H,1H3,(H,13,14)
InChIKeySLVGEKOCWGFDCO-UHFFFAOYSA-N
MW226.13 g/mol
LogP1.28
Rot. Bonds2

About cyano-(5-methyl-2-nitrophenyl)phosphinic acid

cyano-(5-methyl-2-nitrophenyl)phosphinic acid (PubChem CID 67552975) has the molecular formula C8H7N2O4P and a molecular weight of 226.13 g/mol. Its IUPAC name is cyano-(5-methyl-2-nitrophenyl)phosphinic acid.

Molecular Properties

Compound Namecyano-(5-methyl-2-nitrophenyl)phosphinic acid
PubChem CID67552975
Molecular FormulaC8H7N2O4P
Molecular Weight226.13 g/mol
Exact Mass226.01
IUPAC Namecyano-(5-methyl-2-nitrophenyl)phosphinic acid
SMILESCc1ccc([N+](=O)[O-])c(P(=O)(O)C#N)c1
InChIInChI=1S/C8H7N2O4P/c1-6-2-3-7(10(11)12)8(4-6)15(13,14)5-9/h2-4H,1H3,(H,13,14)
InChIKeySLVGEKOCWGFDCO-UHFFFAOYSA-N
XLogP1.28
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of cyano-(5-methyl-2-nitrophenyl)phosphinic acid?
The IUPAC name of cyano-(5-methyl-2-nitrophenyl)phosphinic acid (CID 67552975) is cyano-(5-methyl-2-nitrophenyl)phosphinic acid.
What is the SMILES notation for cyano-(5-methyl-2-nitrophenyl)phosphinic acid?
The canonical SMILES for cyano-(5-methyl-2-nitrophenyl)phosphinic acid is Cc1ccc([N+](=O)[O-])c(P(=O)(O)C#N)c1.
What is the InChIKey of cyano-(5-methyl-2-nitrophenyl)phosphinic acid?
The InChIKey is SLVGEKOCWGFDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O4P/c1-6-2-3-7(10(11)12)8(4-6)15(13,14)5-9/h2-4H,1H3,(H,13,14).
What are the key properties of cyano-(5-methyl-2-nitrophenyl)phosphinic acid?
cyano-(5-methyl-2-nitrophenyl)phosphinic acid has a molecular weight of 226.13 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-(5-methyl-2-nitrophenyl)phosphinic acid is sourced from PubChem (CID 67552975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).