dimethyl (3-methyl-4-nitrophenyl) phosphate

C9H12NO6P — CID 16738

IUPACdimethyl (3-methyl-4-nitrophenyl) phosphate
SMILESCOP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3
InChIKeyMJNAIAPNXYJWCT-UHFFFAOYSA-N
MW261.17 g/mol
LogP2.68
Rot. Bonds5

About dimethyl (3-methyl-4-nitrophenyl) phosphate

dimethyl (3-methyl-4-nitrophenyl) phosphate (PubChem CID 16738) has the molecular formula C9H12NO6P and a molecular weight of 261.17 g/mol. Its IUPAC name is dimethyl (3-methyl-4-nitrophenyl) phosphate.

Molecular Properties

Compound Namedimethyl (3-methyl-4-nitrophenyl) phosphate
PubChem CID16738
Molecular FormulaC9H12NO6P
Molecular Weight261.17 g/mol
Exact Mass261.04
IUPAC Namedimethyl (3-methyl-4-nitrophenyl) phosphate
SMILESCOP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3
InChIKeyMJNAIAPNXYJWCT-UHFFFAOYSA-N
XLogP2.68
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 52.68
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

Parathion
CID 991
Paraoxon
CID 9395
Methyl Parathion
CID 4130
Fenitrothion
CID 31200
3-Methyl-4-nitrophenol
CID 17412
Paraoxon methyl
CID 13708
4-Nitrophenyl Phosphate
CID 378
Aminofenitrothion
CID 25843
3-Methyl-4-nitroanisole
CID 79330
Phosphorothioic acid, O-methyl O-(3-methyl-4-nitrophenyl) ester
CID 165212
Ethyl 4-nitrophenyl P-ethylphosphonate
CID 66067
O-Ethyl O-4-nitrophenyl phenylphosphonate
CID 107973

Frequently Asked Questions

What is the IUPAC name of dimethyl (3-methyl-4-nitrophenyl) phosphate?
The IUPAC name of dimethyl (3-methyl-4-nitrophenyl) phosphate (CID 16738) is dimethyl (3-methyl-4-nitrophenyl) phosphate.
What is the SMILES notation for dimethyl (3-methyl-4-nitrophenyl) phosphate?
The canonical SMILES for dimethyl (3-methyl-4-nitrophenyl) phosphate is COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of dimethyl (3-methyl-4-nitrophenyl) phosphate?
The InChIKey is MJNAIAPNXYJWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3.
What are the key properties of dimethyl (3-methyl-4-nitrophenyl) phosphate?
dimethyl (3-methyl-4-nitrophenyl) phosphate has a molecular weight of 261.17 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3-methyl-4-nitrophenyl) phosphate is sourced from PubChem (CID 16738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).