nitrous acid;1,1,1-trichloroethane

C2H4Cl3NO2 — CID 174484765

IUPACnitrous acid;1,1,1-trichloroethane
SMILESCC(Cl)(Cl)Cl.O=NO
InChIInChI=1S/C2H3Cl3.HNO2/c1-2(3,4)5;2-1-3/h1H3;(H,2,3)
InChIKeyAUIOTJNHICNXRP-UHFFFAOYSA-N
MW180.42 g/mol
LogP2.52
Rot. Bonds

About nitrous acid;1,1,1-trichloroethane

nitrous acid;1,1,1-trichloroethane (PubChem CID 174484765) has the molecular formula C2H4Cl3NO2 and a molecular weight of 180.42 g/mol. Its IUPAC name is nitrous acid;1,1,1-trichloroethane.

Molecular Properties

Compound Namenitrous acid;1,1,1-trichloroethane
PubChem CID174484765
Molecular FormulaC2H4Cl3NO2
Molecular Weight180.42 g/mol
Exact Mass178.93
IUPAC Namenitrous acid;1,1,1-trichloroethane
SMILESCC(Cl)(Cl)Cl.O=NO
InChIInChI=1S/C2H3Cl3.HNO2/c1-2(3,4)5;2-1-3/h1H3;(H,2,3)
InChIKeyAUIOTJNHICNXRP-UHFFFAOYSA-N
XLogP2.52
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of nitrous acid;1,1,1-trichloroethane?
The IUPAC name of nitrous acid;1,1,1-trichloroethane (CID 174484765) is nitrous acid;1,1,1-trichloroethane.
What is the SMILES notation for nitrous acid;1,1,1-trichloroethane?
The canonical SMILES for nitrous acid;1,1,1-trichloroethane is CC(Cl)(Cl)Cl.O=NO.
What is the InChIKey of nitrous acid;1,1,1-trichloroethane?
The InChIKey is AUIOTJNHICNXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3.HNO2/c1-2(3,4)5;2-1-3/h1H3;(H,2,3).
What are the key properties of nitrous acid;1,1,1-trichloroethane?
nitrous acid;1,1,1-trichloroethane has a molecular weight of 180.42 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nitrous acid;1,1,1-trichloroethane is sourced from PubChem (CID 174484765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).