potassium 1-chloro-2-(dinitromethyl)benzene

C7H4ClKN2O4 — CID 75538908

IUPACpotassium 1-chloro-2-(dinitromethyl)benzene
SMILESO=[N+]([O-])[C-](c1ccccc1Cl)[N+](=O)[O-].[K+]
InChIInChI=1S/C7H4ClN2O4.K/c8-6-4-2-1-3-5(6)7(9(11)12)10(13)14;/h1-4H;/q-1;+1
InChIKeyUNLIWOSNCUWTCQ-UHFFFAOYSA-N
MW254.67 g/mol
LogP-1.27
Rot. Bonds3

About potassium 1-chloro-2-(dinitromethyl)benzene

potassium 1-chloro-2-(dinitromethyl)benzene (PubChem CID 75538908) has the molecular formula C7H4ClKN2O4 and a molecular weight of 254.67 g/mol. Its IUPAC name is potassium 1-chloro-2-(dinitromethyl)benzene.

Molecular Properties

Compound Namepotassium 1-chloro-2-(dinitromethyl)benzene
PubChem CID75538908
Molecular FormulaC7H4ClKN2O4
Molecular Weight254.67 g/mol
Exact Mass253.95
IUPAC Namepotassium 1-chloro-2-(dinitromethyl)benzene
SMILESO=[N+]([O-])[C-](c1ccccc1Cl)[N+](=O)[O-].[K+]
InChIInChI=1S/C7H4ClN2O4.K/c8-6-4-2-1-3-5(6)7(9(11)12)10(13)14;/h1-4H;/q-1;+1
InChIKeyUNLIWOSNCUWTCQ-UHFFFAOYSA-N
XLogP-1.27
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 potassium 1-chloro-2-(dinitromethyl)benzene?
The IUPAC name of potassium 1-chloro-2-(dinitromethyl)benzene (CID 75538908) is potassium 1-chloro-2-(dinitromethyl)benzene.
What is the SMILES notation for potassium 1-chloro-2-(dinitromethyl)benzene?
The canonical SMILES for potassium 1-chloro-2-(dinitromethyl)benzene is O=[N+]([O-])[C-](c1ccccc1Cl)[N+](=O)[O-].[K+].
What is the InChIKey of potassium 1-chloro-2-(dinitromethyl)benzene?
The InChIKey is UNLIWOSNCUWTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN2O4.K/c8-6-4-2-1-3-5(6)7(9(11)12)10(13)14;/h1-4H;/q-1;+1.
What are the key properties of potassium 1-chloro-2-(dinitromethyl)benzene?
potassium 1-chloro-2-(dinitromethyl)benzene has a molecular weight of 254.67 g/mol, XLogP of -1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-chloro-2-(dinitromethyl)benzene is sourced from PubChem (CID 75538908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).