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

C10H14NO6P — CID 71452799

IUPACmethyl (4-nitrophenyl) propan-2-yl phosphate
SMILESCO[P@@](=O)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C
InChIInChI=1S/C10H14NO6P/c1-8(2)16-18(14,15-3)17-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3/t18-/m1/s1
InChIKeySOWPEYSRAIOKBM-GOSISDBHSA-N
MW275.20 g/mol
LogP3.15
Rot. Bonds6

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

methyl (4-nitrophenyl) propan-2-yl phosphate (PubChem CID 71452799) has the molecular formula C10H14NO6P and a molecular weight of 275.20 g/mol. Its IUPAC name is methyl (4-nitrophenyl) propan-2-yl phosphate.

Molecular Properties

Compound Namemethyl (4-nitrophenyl) propan-2-yl phosphate
PubChem CID71452799
Molecular FormulaC10H14NO6P
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Namemethyl (4-nitrophenyl) propan-2-yl phosphate
SMILESCO[P@@](=O)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C
InChIInChI=1S/C10H14NO6P/c1-8(2)16-18(14,15-3)17-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3/t18-/m1/s1
InChIKeySOWPEYSRAIOKBM-GOSISDBHSA-N
XLogP3.15
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.15
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'}

Analyze methyl (4-nitrophenyl) propan-2-yl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
chloro bis(4-nitrophenyl) phosphate
CID 141011401
(4-nitrophenyl) phosphate
CID 4686862
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
amino (4-nitrophenyl) hydrogen phosphate
CID 69185179
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
didecyl (4-nitrophenyl) phosphate
CID 71347067
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379

Frequently Asked Questions

What is the IUPAC name of methyl (4-nitrophenyl) propan-2-yl phosphate?
The IUPAC name of methyl (4-nitrophenyl) propan-2-yl phosphate (CID 71452799) is methyl (4-nitrophenyl) propan-2-yl phosphate.
What is the SMILES notation for methyl (4-nitrophenyl) propan-2-yl phosphate?
The canonical SMILES for methyl (4-nitrophenyl) propan-2-yl phosphate is CO[P@@](=O)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C.
What is the InChIKey of methyl (4-nitrophenyl) propan-2-yl phosphate?
The InChIKey is SOWPEYSRAIOKBM-GOSISDBHSA-N. The full InChI is InChI=1S/C10H14NO6P/c1-8(2)16-18(14,15-3)17-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3/t18-/m1/s1.
What are the key properties of methyl (4-nitrophenyl) propan-2-yl phosphate?
methyl (4-nitrophenyl) propan-2-yl phosphate has a molecular weight of 275.20 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-nitrophenyl) propan-2-yl phosphate is sourced from PubChem (CID 71452799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).