2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate

C10H17Cl2N2O8P — CID 134109582

IUPAC2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate
SMILESCC(C)(COP(=O)(OC=C(Cl)Cl)OCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H17Cl2N2O8P/c1-9(2,13(15)16)6-21-23(19,20-5-8(11)12)22-7-10(3,4)14(17)18/h5H,6-7H2,1-4H3
InChIKeyXVQJSWCFGDHUCB-UHFFFAOYSA-N
MW395.13 g/mol
LogP3.53
Rot. Bonds10

About 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate

2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate (PubChem CID 134109582) has the molecular formula C10H17Cl2N2O8P and a molecular weight of 395.13 g/mol. Its IUPAC name is 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate
PubChem CID134109582
Molecular FormulaC10H17Cl2N2O8P
Molecular Weight395.13 g/mol
Exact Mass394.01
IUPAC Name2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate
SMILESCC(C)(COP(=O)(OC=C(Cl)Cl)OCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H17Cl2N2O8P/c1-9(2,13(15)16)6-21-23(19,20-5-8(11)12)22-7-10(3,4)14(17)18/h5H,6-7H2,1-4H3
InChIKeyXVQJSWCFGDHUCB-UHFFFAOYSA-N
XLogP3.53
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.13
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(2-methyl-2-nitropropyl) 2-bromoacetate
CID 154217434
tert-butyl 2,2-dichloroethenyl methyl phosphate
CID 21421354
2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate
CID 40536047
(2-methyl-2-nitropropyl) sulfite
CID 174843146
1-(methoxymethoxy)-2-methyl-2-nitropropane
CID 21255699
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
CID 154212931
[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate
CID 90472035
(Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene
CID 23421847
3-[2,2-dichloroethenoxy(methyl)phosphoryl]prop-1-ene
CID 54007832
1-fluoro-1-nitroethanol
CID 19069852
4-methyl-4-nitropentan-2-ol
CID 12028005

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate?
The IUPAC name of 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate (CID 134109582) is 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate.
What is the SMILES notation for 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate?
The canonical SMILES for 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate is CC(C)(COP(=O)(OC=C(Cl)Cl)OCC(C)(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate?
The InChIKey is XVQJSWCFGDHUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2N2O8P/c1-9(2,13(15)16)6-21-23(19,20-5-8(11)12)22-7-10(3,4)14(17)18/h5H,6-7H2,1-4H3.
What are the key properties of 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate?
2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate has a molecular weight of 395.13 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate is sourced from PubChem (CID 134109582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).