1,1-dimethoxy-2-nitroethane

C4H9NO4 — CID 11457722

IUPAC1,1-dimethoxy-2-nitroethane
SMILESCOC(C[N+](=O)[O-])OC
InChIInChI=1S/C4H9NO4/c1-8-4(9-2)3-5(6)7/h4H,3H2,1-2H3
InChIKeyDSNXPQCFISEEMR-UHFFFAOYSA-N
MW135.12 g/mol
LogP-0.12
Rot. Bonds4

About 1,1-dimethoxy-2-nitroethane

1,1-dimethoxy-2-nitroethane (PubChem CID 11457722) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is 1,1-dimethoxy-2-nitroethane.

Molecular Properties

Compound Name1,1-dimethoxy-2-nitroethane
PubChem CID11457722
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name1,1-dimethoxy-2-nitroethane
SMILESCOC(C[N+](=O)[O-])OC
InChIInChI=1S/C4H9NO4/c1-8-4(9-2)3-5(6)7/h4H,3H2,1-2H3
InChIKeyDSNXPQCFISEEMR-UHFFFAOYSA-N
XLogP-0.12
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1,1-dimethoxy-2-nitroethane?
The IUPAC name of 1,1-dimethoxy-2-nitroethane (CID 11457722) is 1,1-dimethoxy-2-nitroethane.
What is the SMILES notation for 1,1-dimethoxy-2-nitroethane?
The canonical SMILES for 1,1-dimethoxy-2-nitroethane is COC(C[N+](=O)[O-])OC.
What is the InChIKey of 1,1-dimethoxy-2-nitroethane?
The InChIKey is DSNXPQCFISEEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4/c1-8-4(9-2)3-5(6)7/h4H,3H2,1-2H3.
What are the key properties of 1,1-dimethoxy-2-nitroethane?
1,1-dimethoxy-2-nitroethane has a molecular weight of 135.12 g/mol, XLogP of -0.12, 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-nitroethane is sourced from PubChem (CID 11457722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).