(Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene

C6H12NO5P — CID 23268065

IUPAC(Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene
SMILESCC/C(=C/[N+](=O)[O-])P(=O)(OC)OC
InChIInChI=1S/C6H12NO5P/c1-4-6(5-7(8)9)13(10,11-2)12-3/h5H,4H2,1-3H3/b6-5-
InChIKeyGPFYSTAICAUSMY-WAYWQWQTSA-N
MW209.14 g/mol
LogP2.00
Rot. Bonds5

About (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene

(Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene (PubChem CID 23268065) has the molecular formula C6H12NO5P and a molecular weight of 209.14 g/mol. Its IUPAC name is (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene.

Molecular Properties

Compound Name(Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene
PubChem CID23268065
Molecular FormulaC6H12NO5P
Molecular Weight209.14 g/mol
Exact Mass209.05
IUPAC Name(Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene
SMILESCC/C(=C/[N+](=O)[O-])P(=O)(OC)OC
InChIInChI=1S/C6H12NO5P/c1-4-6(5-7(8)9)13(10,11-2)12-3/h5H,4H2,1-3H3/b6-5-
InChIKeyGPFYSTAICAUSMY-WAYWQWQTSA-N
XLogP2.00
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene?
The IUPAC name of (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene (CID 23268065) is (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene.
What is the SMILES notation for (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene?
The canonical SMILES for (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene is CC/C(=C/[N+](=O)[O-])P(=O)(OC)OC.
What is the InChIKey of (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene?
The InChIKey is GPFYSTAICAUSMY-WAYWQWQTSA-N. The full InChI is InChI=1S/C6H12NO5P/c1-4-6(5-7(8)9)13(10,11-2)12-3/h5H,4H2,1-3H3/b6-5-.
What are the key properties of (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene?
(Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene has a molecular weight of 209.14 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-dimethoxyphosphoryl-1-nitrobut-1-ene is sourced from PubChem (CID 23268065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).