methane;1-nitroethane;tetrahydrochloride

C3H13Cl4NO2 — CID 173016040

IUPACmethane;1-nitroethane;tetrahydrochloride
SMILESC.CC[N+](=O)[O-].Cl.Cl.Cl.Cl
InChIInChI=1S/C2H5NO2.CH4.4ClH/c1-2-3(4)5;;;;;/h2H2,1H3;1H4;4*1H
InChIKeyTUVKVHMCSIKINQ-UHFFFAOYSA-N
MW236.95 g/mol
LogP2.61
Rot. Bonds1

About methane;1-nitroethane;tetrahydrochloride

methane;1-nitroethane;tetrahydrochloride (PubChem CID 173016040) has the molecular formula C3H13Cl4NO2 and a molecular weight of 236.95 g/mol. Its IUPAC name is methane;1-nitroethane;tetrahydrochloride.

Molecular Properties

Compound Namemethane;1-nitroethane;tetrahydrochloride
PubChem CID173016040
Molecular FormulaC3H13Cl4NO2
Molecular Weight236.95 g/mol
Exact Mass234.97
IUPAC Namemethane;1-nitroethane;tetrahydrochloride
SMILESC.CC[N+](=O)[O-].Cl.Cl.Cl.Cl
InChIInChI=1S/C2H5NO2.CH4.4ClH/c1-2-3(4)5;;;;;/h2H2,1H3;1H4;4*1H
InChIKeyTUVKVHMCSIKINQ-UHFFFAOYSA-N
XLogP2.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.95
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Nitroethane;tetrachloromethane
CID 22568660
Methane;1-nitroethane;tetrachloromethane
CID 158148344
Aluminum;1-nitroethane;trichloride
CID 160633752
1-Nitropropane;tetrahydrochloride
CID 172847373
2-Nitropropane;dihydrochloride
CID 177712710

Frequently Asked Questions

What is the IUPAC name of methane;1-nitroethane;tetrahydrochloride?
The IUPAC name of methane;1-nitroethane;tetrahydrochloride (CID 173016040) is methane;1-nitroethane;tetrahydrochloride.
What is the SMILES notation for methane;1-nitroethane;tetrahydrochloride?
The canonical SMILES for methane;1-nitroethane;tetrahydrochloride is C.CC[N+](=O)[O-].Cl.Cl.Cl.Cl.
What is the InChIKey of methane;1-nitroethane;tetrahydrochloride?
The InChIKey is TUVKVHMCSIKINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO2.CH4.4ClH/c1-2-3(4)5;;;;;/h2H2,1H3;1H4;4*1H.
What are the key properties of methane;1-nitroethane;tetrahydrochloride?
methane;1-nitroethane;tetrahydrochloride has a molecular weight of 236.95 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-nitroethane;tetrahydrochloride is sourced from PubChem (CID 173016040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).