2,2-dinitroethoxymethylbenzene

C9H10N2O5 — CID 171384639

IUPAC2,2-dinitroethoxymethylbenzene
SMILESO=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c12-10(13)9(11(14)15)7-16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyKFIWFAIGWMPFLR-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.08
Rot. Bonds6

About 2,2-dinitroethoxymethylbenzene

2,2-dinitroethoxymethylbenzene (PubChem CID 171384639) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2,2-dinitroethoxymethylbenzene.

Molecular Properties

Compound Name2,2-dinitroethoxymethylbenzene
PubChem CID171384639
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2,2-dinitroethoxymethylbenzene
SMILESO=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c12-10(13)9(11(14)15)7-16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyKFIWFAIGWMPFLR-UHFFFAOYSA-N
XLogP1.08
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

Benzyl difluoronitroacetate
CID 129807994
Benzyl 2-nitroacetate
CID 321455
Benzene, [(2-nitroethoxy)methyl]-
CID 10678963
(2-Nitro-1-phenylethyl) nitrate
CID 10680026
Klrrmxjmkkihru-uhfffaoysa-
CID 10798443
1-(3,3-Dimethyl-1-nitrobutan-2-yl)oxyethylbenzene
CID 10824644
4-(Nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14933959
[(E)-3-nitroprop-2-enoxy]methylbenzene
CID 10241689
Phenylmethyl 2-nitropropanoate
CID 10867529
[(2-Azidoethoxy)methyl]benzene
CID 11116596
2-Phenyl-5-nitro-1,3-dioxane
CID 12768841
Nitrobenzylather
CID 22035196

Frequently Asked Questions

What is the IUPAC name of 2,2-dinitroethoxymethylbenzene?
The IUPAC name of 2,2-dinitroethoxymethylbenzene (CID 171384639) is 2,2-dinitroethoxymethylbenzene.
What is the SMILES notation for 2,2-dinitroethoxymethylbenzene?
The canonical SMILES for 2,2-dinitroethoxymethylbenzene is O=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2,2-dinitroethoxymethylbenzene?
The InChIKey is KFIWFAIGWMPFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c12-10(13)9(11(14)15)7-16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 2,2-dinitroethoxymethylbenzene?
2,2-dinitroethoxymethylbenzene has a molecular weight of 226.19 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitroethoxymethylbenzene is sourced from PubChem (CID 171384639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).