1,1-dimethoxy-2-nitrosoethane

C4H9NO3 — CID 91024236

IUPAC1,1-dimethoxy-2-nitrosoethane
SMILESCOC(CN=O)OC
InChIInChI=1S/C4H9NO3/c1-7-4(8-2)3-5-6/h4H,3H2,1-2H3
InChIKeyWXFBXNBAZZLXCJ-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.37
Rot. Bonds4

About 1,1-dimethoxy-2-nitrosoethane

1,1-dimethoxy-2-nitrosoethane (PubChem CID 91024236) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 1,1-dimethoxy-2-nitrosoethane.

Molecular Properties

Compound Name1,1-dimethoxy-2-nitrosoethane
PubChem CID91024236
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name1,1-dimethoxy-2-nitrosoethane
SMILESCOC(CN=O)OC
InChIInChI=1S/C4H9NO3/c1-7-4(8-2)3-5-6/h4H,3H2,1-2H3
InChIKeyWXFBXNBAZZLXCJ-UHFFFAOYSA-N
XLogP0.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-Dimethoxy-2-nitroethane
CID 11457722
2-(2-Nitrosoethoxymethoxy)butane
CID 132151792
1,1-Dimethoxy-2-(2-nitrosoethoxy)ethane
CID 149601846
1-(Methoxymethoxy)-2-nitrosoethane
CID 154001193

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2-nitrosoethane?
The IUPAC name of 1,1-dimethoxy-2-nitrosoethane (CID 91024236) is 1,1-dimethoxy-2-nitrosoethane.
What is the SMILES notation for 1,1-dimethoxy-2-nitrosoethane?
The canonical SMILES for 1,1-dimethoxy-2-nitrosoethane is COC(CN=O)OC.
What is the InChIKey of 1,1-dimethoxy-2-nitrosoethane?
The InChIKey is WXFBXNBAZZLXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-7-4(8-2)3-5-6/h4H,3H2,1-2H3.
What are the key properties of 1,1-dimethoxy-2-nitrosoethane?
1,1-dimethoxy-2-nitrosoethane has a molecular weight of 119.12 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2-nitrosoethane is sourced from PubChem (CID 91024236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).