1,1,2-trinitroethylbenzene

C8H7N3O6 — CID 18981522

IUPAC1,1,2-trinitroethylbenzene
SMILESO=[N+]([O-])CC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c12-9(13)6-8(10(14)15,11(16)17)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNPFXTEAQSWJXCM-UHFFFAOYSA-N
MW241.16 g/mol
LogP0.67
Rot. Bonds5

About 1,1,2-trinitroethylbenzene

1,1,2-trinitroethylbenzene (PubChem CID 18981522) has the molecular formula C8H7N3O6 and a molecular weight of 241.16 g/mol. Its IUPAC name is 1,1,2-trinitroethylbenzene.

Molecular Properties

Compound Name1,1,2-trinitroethylbenzene
PubChem CID18981522
Molecular FormulaC8H7N3O6
Molecular Weight241.16 g/mol
Exact Mass241.03
IUPAC Name1,1,2-trinitroethylbenzene
SMILESO=[N+]([O-])CC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c12-9(13)6-8(10(14)15,11(16)17)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNPFXTEAQSWJXCM-UHFFFAOYSA-N
XLogP0.67
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
1-chloro-2-nitro-1-phenylethanol
CID 174781178
(2,2-dinitro-2-phenylethyl) formate
CID 56982409
(1,1-dimethoxy-2-nitroethyl)benzene
CID 822390
(3S)-3-methyl-4-nitro-3-phenylbutanal
CID 121218200
(2-nitro-1-phenyl-1-prop-2-enoxyethyl)benzene
CID 11000538
(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol
CID 139167628
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
3-methyl-4-nitro-1,3-diphenylbutan-1-one
CID 14638021
1-chloro-1,3-dinitro-1-phenylpropan-2-one
CID 141190264
2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
CID 134952384
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trinitroethylbenzene?
The IUPAC name of 1,1,2-trinitroethylbenzene (CID 18981522) is 1,1,2-trinitroethylbenzene.
What is the SMILES notation for 1,1,2-trinitroethylbenzene?
The canonical SMILES for 1,1,2-trinitroethylbenzene is O=[N+]([O-])CC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,1,2-trinitroethylbenzene?
The InChIKey is NPFXTEAQSWJXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O6/c12-9(13)6-8(10(14)15,11(16)17)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1,1,2-trinitroethylbenzene?
1,1,2-trinitroethylbenzene has a molecular weight of 241.16 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trinitroethylbenzene is sourced from PubChem (CID 18981522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).