3-methoxy-3-nitroprop-1-ene

C4H7NO3 — CID 90219141

IUPAC3-methoxy-3-nitroprop-1-ene
SMILESC=CC(OC)[N+](=O)[O-]
InChIInChI=1S/C4H7NO3/c1-3-4(8-2)5(6)7/h3-4H,1H2,2H3
InChIKeyWAXHLVWXFKGLSM-UHFFFAOYSA-N
MW117.10 g/mol
LogP0.42
Rot. Bonds3

About 3-methoxy-3-nitroprop-1-ene

3-methoxy-3-nitroprop-1-ene (PubChem CID 90219141) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is 3-methoxy-3-nitroprop-1-ene.

Molecular Properties

Compound Name3-methoxy-3-nitroprop-1-ene
PubChem CID90219141
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name3-methoxy-3-nitroprop-1-ene
SMILESC=CC(OC)[N+](=O)[O-]
InChIInChI=1S/C4H7NO3/c1-3-4(8-2)5(6)7/h3-4H,1H2,2H3
InChIKeyWAXHLVWXFKGLSM-UHFFFAOYSA-N
XLogP0.42
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methoxy-3-nitroprop-1-ene?
The IUPAC name of 3-methoxy-3-nitroprop-1-ene (CID 90219141) is 3-methoxy-3-nitroprop-1-ene.
What is the SMILES notation for 3-methoxy-3-nitroprop-1-ene?
The canonical SMILES for 3-methoxy-3-nitroprop-1-ene is C=CC(OC)[N+](=O)[O-].
What is the InChIKey of 3-methoxy-3-nitroprop-1-ene?
The InChIKey is WAXHLVWXFKGLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3/c1-3-4(8-2)5(6)7/h3-4H,1H2,2H3.
What are the key properties of 3-methoxy-3-nitroprop-1-ene?
3-methoxy-3-nitroprop-1-ene has a molecular weight of 117.10 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-nitroprop-1-ene is sourced from PubChem (CID 90219141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).