bis(tert-butyl acetate);methanamine;methane;nitromethane

C16H40N2O6 — CID 160786443

IUPACbis(tert-butyl acetate);methanamine;methane;nitromethane
SMILESC.C.CC(=O)OC(C)(C)C.CC(=O)OC(C)(C)C.CN.C[N+](=O)[O-]
InChIInChI=1S/2C6H12O2.CH3NO2.CH5N.2CH4/c2*1-5(7)8-6(2,3)4;1-2(3)4;1-2;;/h2*1-4H3;1H3;2H2,1H3;2*1H4
InChIKeySBGRTWRMTGPKIG-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.44
Rot. Bonds

About bis(tert-butyl acetate);methanamine;methane;nitromethane

bis(tert-butyl acetate);methanamine;methane;nitromethane (PubChem CID 160786443) has the molecular formula C16H40N2O6 and a molecular weight of 356.50 g/mol. Its IUPAC name is bis(tert-butyl acetate);methanamine;methane;nitromethane.

Molecular Properties

Compound Namebis(tert-butyl acetate);methanamine;methane;nitromethane
PubChem CID160786443
Molecular FormulaC16H40N2O6
Molecular Weight356.50 g/mol
Exact Mass356.29
IUPAC Namebis(tert-butyl acetate);methanamine;methane;nitromethane
SMILESC.C.CC(=O)OC(C)(C)C.CC(=O)OC(C)(C)C.CN.C[N+](=O)[O-]
InChIInChI=1S/2C6H12O2.CH3NO2.CH5N.2CH4/c2*1-5(7)8-6(2,3)4;1-2(3)4;1-2;;/h2*1-4H3;1H3;2H2,1H3;2*1H4
InChIKeySBGRTWRMTGPKIG-UHFFFAOYSA-N
XLogP3.44
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl acetate);methanamine;methane;nitromethane?
The IUPAC name of bis(tert-butyl acetate);methanamine;methane;nitromethane (CID 160786443) is bis(tert-butyl acetate);methanamine;methane;nitromethane.
What is the SMILES notation for bis(tert-butyl acetate);methanamine;methane;nitromethane?
The canonical SMILES for bis(tert-butyl acetate);methanamine;methane;nitromethane is C.C.CC(=O)OC(C)(C)C.CC(=O)OC(C)(C)C.CN.C[N+](=O)[O-].
What is the InChIKey of bis(tert-butyl acetate);methanamine;methane;nitromethane?
The InChIKey is SBGRTWRMTGPKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O2.CH3NO2.CH5N.2CH4/c2*1-5(7)8-6(2,3)4;1-2(3)4;1-2;;/h2*1-4H3;1H3;2H2,1H3;2*1H4.
What are the key properties of bis(tert-butyl acetate);methanamine;methane;nitromethane?
bis(tert-butyl acetate);methanamine;methane;nitromethane has a molecular weight of 356.50 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl acetate);methanamine;methane;nitromethane is sourced from PubChem (CID 160786443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).