(3-ethyl-4-nitrophenyl) dimethyl phosphate

C10H14NO6P — CID 3053255

IUPAC(3-ethyl-4-nitrophenyl) dimethyl phosphate
SMILESCCc1cc(OP(=O)(OC)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14NO6P/c1-4-8-7-9(5-6-10(8)11(12)13)17-18(14,15-2)16-3/h5-7H,4H2,1-3H3
InChIKeyYLUBADVYIDRHNX-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.94
Rot. Bonds6

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

(3-ethyl-4-nitrophenyl) dimethyl phosphate (PubChem CID 3053255) has the molecular formula C10H14NO6P and a molecular weight of 275.20 g/mol. Its IUPAC name is (3-ethyl-4-nitrophenyl) dimethyl phosphate.

Molecular Properties

Compound Name(3-ethyl-4-nitrophenyl) dimethyl phosphate
PubChem CID3053255
Molecular FormulaC10H14NO6P
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Name(3-ethyl-4-nitrophenyl) dimethyl phosphate
SMILESCCc1cc(OP(=O)(OC)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14NO6P/c1-4-8-7-9(5-6-10(8)11(12)13)17-18(14,15-2)16-3/h5-7H,4H2,1-3H3
InChIKeyYLUBADVYIDRHNX-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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
Fenitrooxon
CID 16738
Paraoxon methyl
CID 13708
Aminofenitrothion
CID 25843
Ethyl 4-nitrophenyl P-ethylphosphonate
CID 66067
3-Methyl-4-nitroanisole
CID 79330
Phosphorothioic acid, O-methyl O-(3-methyl-4-nitrophenyl) ester
CID 165212
4-Nitro-3-pentadecylphenol
CID 313230

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4-nitrophenyl) dimethyl phosphate?
The IUPAC name of (3-ethyl-4-nitrophenyl) dimethyl phosphate (CID 3053255) is (3-ethyl-4-nitrophenyl) dimethyl phosphate.
What is the SMILES notation for (3-ethyl-4-nitrophenyl) dimethyl phosphate?
The canonical SMILES for (3-ethyl-4-nitrophenyl) dimethyl phosphate is CCc1cc(OP(=O)(OC)OC)ccc1[N+](=O)[O-].
What is the InChIKey of (3-ethyl-4-nitrophenyl) dimethyl phosphate?
The InChIKey is YLUBADVYIDRHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO6P/c1-4-8-7-9(5-6-10(8)11(12)13)17-18(14,15-2)16-3/h5-7H,4H2,1-3H3.
What are the key properties of (3-ethyl-4-nitrophenyl) dimethyl phosphate?
(3-ethyl-4-nitrophenyl) dimethyl phosphate has a molecular weight of 275.20 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-nitrophenyl) dimethyl phosphate is sourced from PubChem (CID 3053255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).