1-(2-methoxy-3-nitrocyclopropyl)ethanone

C6H9NO4 — CID 134974100

IUPAC1-(2-methoxy-3-nitrocyclopropyl)ethanone
SMILESCOC1C(C(C)=O)C1[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-3(8)4-5(7(9)10)6(4)11-2/h4-6H,1-2H3
InChIKeyNYHKTWXOZRNCJE-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.13
Rot. Bonds3

About 1-(2-methoxy-3-nitrocyclopropyl)ethanone

1-(2-methoxy-3-nitrocyclopropyl)ethanone (PubChem CID 134974100) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 1-(2-methoxy-3-nitrocyclopropyl)ethanone.

Molecular Properties

Compound Name1-(2-methoxy-3-nitrocyclopropyl)ethanone
PubChem CID134974100
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name1-(2-methoxy-3-nitrocyclopropyl)ethanone
SMILESCOC1C(C(C)=O)C1[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-3(8)4-5(7(9)10)6(4)11-2/h4-6H,1-2H3
InChIKeyNYHKTWXOZRNCJE-UHFFFAOYSA-N
XLogP-0.13
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2-methoxy-3-nitrocyclopropyl)ethanone?
The IUPAC name of 1-(2-methoxy-3-nitrocyclopropyl)ethanone (CID 134974100) is 1-(2-methoxy-3-nitrocyclopropyl)ethanone.
What is the SMILES notation for 1-(2-methoxy-3-nitrocyclopropyl)ethanone?
The canonical SMILES for 1-(2-methoxy-3-nitrocyclopropyl)ethanone is COC1C(C(C)=O)C1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxy-3-nitrocyclopropyl)ethanone?
The InChIKey is NYHKTWXOZRNCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-3(8)4-5(7(9)10)6(4)11-2/h4-6H,1-2H3.
What are the key properties of 1-(2-methoxy-3-nitrocyclopropyl)ethanone?
1-(2-methoxy-3-nitrocyclopropyl)ethanone has a molecular weight of 159.14 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3-nitrocyclopropyl)ethanone is sourced from PubChem (CID 134974100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).