1-nitroethane;tetrachloromethane

C3H5Cl4NO2 — CID 22568660

IUPAC1-nitroethane;tetrachloromethane
SMILESCC[N+](=O)[O-].ClC(Cl)(Cl)Cl
InChIInChI=1S/C2H5NO2.CCl4/c1-2-3(4)5;2-1(3,4)5/h2H2,1H3;
InChIKeyLQXUNQKPYSZPKT-UHFFFAOYSA-N
MW228.89 g/mol
LogP2.84
Rot. Bonds1

About 1-nitroethane;tetrachloromethane

1-nitroethane;tetrachloromethane (PubChem CID 22568660) has the molecular formula C3H5Cl4NO2 and a molecular weight of 228.89 g/mol. Its IUPAC name is 1-nitroethane;tetrachloromethane.

Molecular Properties

Compound Name1-nitroethane;tetrachloromethane
PubChem CID22568660
Molecular FormulaC3H5Cl4NO2
Molecular Weight228.89 g/mol
Exact Mass226.91
IUPAC Name1-nitroethane;tetrachloromethane
SMILESCC[N+](=O)[O-].ClC(Cl)(Cl)Cl
InChIInChI=1S/C2H5NO2.CCl4/c1-2-3(4)5;2-1(3,4)5/h2H2,1H3;
InChIKeyLQXUNQKPYSZPKT-UHFFFAOYSA-N
XLogP2.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.89
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 1-nitroethane;tetrachloromethane?
The IUPAC name of 1-nitroethane;tetrachloromethane (CID 22568660) is 1-nitroethane;tetrachloromethane.
What is the SMILES notation for 1-nitroethane;tetrachloromethane?
The canonical SMILES for 1-nitroethane;tetrachloromethane is CC[N+](=O)[O-].ClC(Cl)(Cl)Cl.
What is the InChIKey of 1-nitroethane;tetrachloromethane?
The InChIKey is LQXUNQKPYSZPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO2.CCl4/c1-2-3(4)5;2-1(3,4)5/h2H2,1H3;.
What are the key properties of 1-nitroethane;tetrachloromethane?
1-nitroethane;tetrachloromethane has a molecular weight of 228.89 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroethane;tetrachloromethane is sourced from PubChem (CID 22568660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).