(3,5-dimethyl-4-nitrophenyl) dimethyl phosphate

C10H14NO6P — CID 3039451

IUPAC(3,5-dimethyl-4-nitrophenyl) dimethyl phosphate
SMILESCOP(=O)(OC)Oc1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H14NO6P/c1-7-5-9(17-18(14,15-3)16-4)6-8(2)10(7)11(12)13/h5-6H,1-4H3
InChIKeyCSEMVYTXVZNGDN-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.99
Rot. Bonds5

About (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate

(3,5-dimethyl-4-nitrophenyl) dimethyl phosphate (PubChem CID 3039451) has the molecular formula C10H14NO6P and a molecular weight of 275.20 g/mol. Its IUPAC name is (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate.

Molecular Properties

Compound Name(3,5-dimethyl-4-nitrophenyl) dimethyl phosphate
PubChem CID3039451
Molecular FormulaC10H14NO6P
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Name(3,5-dimethyl-4-nitrophenyl) dimethyl phosphate
SMILESCOP(=O)(OC)Oc1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H14NO6P/c1-7-5-9(17-18(14,15-3)16-4)6-8(2)10(7)11(12)13/h5-6H,1-4H3
InChIKeyCSEMVYTXVZNGDN-UHFFFAOYSA-N
XLogP2.99
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate?
The IUPAC name of (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate (CID 3039451) is (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate.
What is the SMILES notation for (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate?
The canonical SMILES for (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate is COP(=O)(OC)Oc1cc(C)c([N+](=O)[O-])c(C)c1.
What is the InChIKey of (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate?
The InChIKey is CSEMVYTXVZNGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO6P/c1-7-5-9(17-18(14,15-3)16-4)6-8(2)10(7)11(12)13/h5-6H,1-4H3.
What are the key properties of (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate?
(3,5-dimethyl-4-nitrophenyl) dimethyl phosphate has a molecular weight of 275.20 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-nitrophenyl) dimethyl phosphate is sourced from PubChem (CID 3039451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).