methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate

C8H10NO5P — CID 139596254

IUPACmethyl (3-methyl-4-nitrosophenyl) hydrogen phosphate
SMILESCOP(=O)(O)Oc1ccc(N=O)c(C)c1
InChIInChI=1S/C8H10NO5P/c1-6-5-7(3-4-8(6)9-10)14-15(11,12)13-2/h3-5H,1-2H3,(H,11,12)
InChIKeyNLTHCARCZDPGIA-UHFFFAOYSA-N
MW231.14 g/mol
LogP2.52
Rot. Bonds4

About methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate

methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate (PubChem CID 139596254) has the molecular formula C8H10NO5P and a molecular weight of 231.14 g/mol. Its IUPAC name is methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate.

Molecular Properties

Compound Namemethyl (3-methyl-4-nitrosophenyl) hydrogen phosphate
PubChem CID139596254
Molecular FormulaC8H10NO5P
Molecular Weight231.14 g/mol
Exact Mass231.03
IUPAC Namemethyl (3-methyl-4-nitrosophenyl) hydrogen phosphate
SMILESCOP(=O)(O)Oc1ccc(N=O)c(C)c1
InChIInChI=1S/C8H10NO5P/c1-6-5-7(3-4-8(6)9-10)14-15(11,12)13-2/h3-5H,1-2H3,(H,11,12)
InChIKeyNLTHCARCZDPGIA-UHFFFAOYSA-N
XLogP2.52
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate?
The IUPAC name of methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate (CID 139596254) is methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate.
What is the SMILES notation for methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate?
The canonical SMILES for methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate is COP(=O)(O)Oc1ccc(N=O)c(C)c1.
What is the InChIKey of methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate?
The InChIKey is NLTHCARCZDPGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO5P/c1-6-5-7(3-4-8(6)9-10)14-15(11,12)13-2/h3-5H,1-2H3,(H,11,12).
What are the key properties of methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate?
methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate has a molecular weight of 231.14 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-methyl-4-nitrosophenyl) hydrogen phosphate is sourced from PubChem (CID 139596254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).