(4-nitrophenyl) phenyl propan-2-yl phosphate

C15H16NO6P — CID 11393558

IUPAC(4-nitrophenyl) phenyl propan-2-yl phosphate
SMILESCC(C)O[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16NO6P/c1-12(2)20-23(19,21-14-6-4-3-5-7-14)22-15-10-8-13(9-11-15)16(17)18/h3-12H,1-2H3/t23-/m0/s1
InChIKeyNOJFFNGZHHRORS-QHCPKHFHSA-N
MW337.27 g/mol
LogP4.59
Rot. Bonds7

About (4-nitrophenyl) phenyl propan-2-yl phosphate

(4-nitrophenyl) phenyl propan-2-yl phosphate (PubChem CID 11393558) has the molecular formula C15H16NO6P and a molecular weight of 337.27 g/mol. Its IUPAC name is (4-nitrophenyl) phenyl propan-2-yl phosphate.

Molecular Properties

Compound Name(4-nitrophenyl) phenyl propan-2-yl phosphate
PubChem CID11393558
Molecular FormulaC15H16NO6P
Molecular Weight337.27 g/mol
Exact Mass337.07
IUPAC Name(4-nitrophenyl) phenyl propan-2-yl phosphate
SMILESCC(C)O[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16NO6P/c1-12(2)20-23(19,21-14-6-4-3-5-7-14)22-15-10-8-13(9-11-15)16(17)18/h3-12H,1-2H3/t23-/m0/s1
InChIKeyNOJFFNGZHHRORS-QHCPKHFHSA-N
XLogP4.59
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl (4-nitrophenyl) propan-2-yl phosphate
CID 71452799
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
CID 123227091
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
CID 163260181
chloro bis(4-nitrophenyl) phosphate
CID 141011401
2-methylpropane;triphenyl phosphate
CID 91193965
(4-nitrophenyl) phosphate
CID 4686862
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
CID 13048547

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) phenyl propan-2-yl phosphate?
The IUPAC name of (4-nitrophenyl) phenyl propan-2-yl phosphate (CID 11393558) is (4-nitrophenyl) phenyl propan-2-yl phosphate.
What is the SMILES notation for (4-nitrophenyl) phenyl propan-2-yl phosphate?
The canonical SMILES for (4-nitrophenyl) phenyl propan-2-yl phosphate is CC(C)O[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) phenyl propan-2-yl phosphate?
The InChIKey is NOJFFNGZHHRORS-QHCPKHFHSA-N. The full InChI is InChI=1S/C15H16NO6P/c1-12(2)20-23(19,21-14-6-4-3-5-7-14)22-15-10-8-13(9-11-15)16(17)18/h3-12H,1-2H3/t23-/m0/s1.
What are the key properties of (4-nitrophenyl) phenyl propan-2-yl phosphate?
(4-nitrophenyl) phenyl propan-2-yl phosphate has a molecular weight of 337.27 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) phenyl propan-2-yl phosphate is sourced from PubChem (CID 11393558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).