(2,2-dinitro-2-phenylethyl) formate

C9H8N2O6 — CID 56982409

IUPAC(2,2-dinitro-2-phenylethyl) formate
SMILESO=COCC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H8N2O6/c12-7-17-6-9(10(13)14,11(15)16)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyGOQVLEBNPVQULP-UHFFFAOYSA-N
MW240.17 g/mol
LogP0.57
Rot. Bonds6

About (2,2-dinitro-2-phenylethyl) formate

(2,2-dinitro-2-phenylethyl) formate (PubChem CID 56982409) has the molecular formula C9H8N2O6 and a molecular weight of 240.17 g/mol. Its IUPAC name is (2,2-dinitro-2-phenylethyl) formate.

Molecular Properties

Compound Name(2,2-dinitro-2-phenylethyl) formate
PubChem CID56982409
Molecular FormulaC9H8N2O6
Molecular Weight240.17 g/mol
Exact Mass240.04
IUPAC Name(2,2-dinitro-2-phenylethyl) formate
SMILESO=COCC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H8N2O6/c12-7-17-6-9(10(13)14,11(15)16)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyGOQVLEBNPVQULP-UHFFFAOYSA-N
XLogP0.57
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trinitroethylbenzene
CID 18981522
[2-phenyl-2,2-bis(sulfanyl)ethyl] formate
CID 90819679
(2-bromo-3-formyloxy-2-nitropropyl) formate
CID 23359447
ethyl formate;2-methylbutan-2-ylbenzene
CID 174608198
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
(1-nitro-2-phenylethoxy)methyl formate
CID 87263227
2,2-diphenylpropanedial
CID 15324204
(3S)-3-methyl-4-nitro-3-phenylbutanal
CID 121218200
(1,1-dimethoxy-2-nitroethyl)benzene
CID 822390
trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane
CID 131742679
silver 2,2-dinitro-2-phenylacetate
CID 87172221
tert-butylbenzene;methyl formate
CID 174802474

Frequently Asked Questions

What is the IUPAC name of (2,2-dinitro-2-phenylethyl) formate?
The IUPAC name of (2,2-dinitro-2-phenylethyl) formate (CID 56982409) is (2,2-dinitro-2-phenylethyl) formate.
What is the SMILES notation for (2,2-dinitro-2-phenylethyl) formate?
The canonical SMILES for (2,2-dinitro-2-phenylethyl) formate is O=COCC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2,2-dinitro-2-phenylethyl) formate?
The InChIKey is GOQVLEBNPVQULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O6/c12-7-17-6-9(10(13)14,11(15)16)8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of (2,2-dinitro-2-phenylethyl) formate?
(2,2-dinitro-2-phenylethyl) formate has a molecular weight of 240.17 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dinitro-2-phenylethyl) formate is sourced from PubChem (CID 56982409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).