3-(chloromethoxy)-1,1-dinitropropane

C4H7ClN2O5 — CID 57257296

IUPAC3-(chloromethoxy)-1,1-dinitropropane
SMILESO=[N+]([O-])C(CCOCCl)[N+](=O)[O-]
InChIInChI=1S/C4H7ClN2O5/c5-3-12-2-1-4(6(8)9)7(10)11/h4H,1-3H2
InChIKeyROYNWPZYACBALH-UHFFFAOYSA-N
MW198.56 g/mol
LogP0.47
Rot. Bonds6

About 3-(chloromethoxy)-1,1-dinitropropane

3-(chloromethoxy)-1,1-dinitropropane (PubChem CID 57257296) has the molecular formula C4H7ClN2O5 and a molecular weight of 198.56 g/mol. Its IUPAC name is 3-(chloromethoxy)-1,1-dinitropropane.

Molecular Properties

Compound Name3-(chloromethoxy)-1,1-dinitropropane
PubChem CID57257296
Molecular FormulaC4H7ClN2O5
Molecular Weight198.56 g/mol
Exact Mass198.00
IUPAC Name3-(chloromethoxy)-1,1-dinitropropane
SMILESO=[N+]([O-])C(CCOCCl)[N+](=O)[O-]
InChIInChI=1S/C4H7ClN2O5/c5-3-12-2-1-4(6(8)9)7(10)11/h4H,1-3H2
InChIKeyROYNWPZYACBALH-UHFFFAOYSA-N
XLogP0.47
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.56
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-(chloromethoxy)-1,1-dinitropropane?
The IUPAC name of 3-(chloromethoxy)-1,1-dinitropropane (CID 57257296) is 3-(chloromethoxy)-1,1-dinitropropane.
What is the SMILES notation for 3-(chloromethoxy)-1,1-dinitropropane?
The canonical SMILES for 3-(chloromethoxy)-1,1-dinitropropane is O=[N+]([O-])C(CCOCCl)[N+](=O)[O-].
What is the InChIKey of 3-(chloromethoxy)-1,1-dinitropropane?
The InChIKey is ROYNWPZYACBALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN2O5/c5-3-12-2-1-4(6(8)9)7(10)11/h4H,1-3H2.
What are the key properties of 3-(chloromethoxy)-1,1-dinitropropane?
3-(chloromethoxy)-1,1-dinitropropane has a molecular weight of 198.56 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethoxy)-1,1-dinitropropane is sourced from PubChem (CID 57257296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).