3-(2,2-dinitroethyl)benzonitrile

C9H7N3O4 — CID 171384786

IUPAC3-(2,2-dinitroethyl)benzonitrile
SMILESN#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O4/c10-6-8-3-1-2-7(4-8)5-9(11(13)14)12(15)16/h1-4,9H,5H2
InChIKeyZKAZGBHRLOKWAI-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.98
Rot. Bonds4

About 3-(2,2-dinitroethyl)benzonitrile

3-(2,2-dinitroethyl)benzonitrile (PubChem CID 171384786) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 3-(2,2-dinitroethyl)benzonitrile.

Molecular Properties

Compound Name3-(2,2-dinitroethyl)benzonitrile
PubChem CID171384786
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name3-(2,2-dinitroethyl)benzonitrile
SMILESN#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O4/c10-6-8-3-1-2-7(4-8)5-9(11(13)14)12(15)16/h1-4,9H,5H2
InChIKeyZKAZGBHRLOKWAI-UHFFFAOYSA-N
XLogP0.98
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dinitroethyl)benzonitrile?
The IUPAC name of 3-(2,2-dinitroethyl)benzonitrile (CID 171384786) is 3-(2,2-dinitroethyl)benzonitrile.
What is the SMILES notation for 3-(2,2-dinitroethyl)benzonitrile?
The canonical SMILES for 3-(2,2-dinitroethyl)benzonitrile is N#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1.
What is the InChIKey of 3-(2,2-dinitroethyl)benzonitrile?
The InChIKey is ZKAZGBHRLOKWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c10-6-8-3-1-2-7(4-8)5-9(11(13)14)12(15)16/h1-4,9H,5H2.
What are the key properties of 3-(2,2-dinitroethyl)benzonitrile?
3-(2,2-dinitroethyl)benzonitrile has a molecular weight of 221.17 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dinitroethyl)benzonitrile is sourced from PubChem (CID 171384786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).