(E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene

C7H14NO5P — CID 23268612

IUPAC(E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene
SMILESCOP(=O)(OC)/C(=C/[N+](=O)[O-])C(C)C
InChIInChI=1S/C7H14NO5P/c1-6(2)7(5-8(9)10)14(11,12-3)13-4/h5-6H,1-4H3/b7-5+
InChIKeyULLNNLQHYOBMNM-FNORWQNLSA-N
MW223.16 g/mol
LogP2.25
Rot. Bonds5

About (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene

(E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene (PubChem CID 23268612) has the molecular formula C7H14NO5P and a molecular weight of 223.16 g/mol. Its IUPAC name is (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene.

Molecular Properties

Compound Name(E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene
PubChem CID23268612
Molecular FormulaC7H14NO5P
Molecular Weight223.16 g/mol
Exact Mass223.06
IUPAC Name(E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene
SMILESCOP(=O)(OC)/C(=C/[N+](=O)[O-])C(C)C
InChIInChI=1S/C7H14NO5P/c1-6(2)7(5-8(9)10)14(11,12-3)13-4/h5-6H,1-4H3/b7-5+
InChIKeyULLNNLQHYOBMNM-FNORWQNLSA-N
XLogP2.25
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 52.25
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 (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene?
The IUPAC name of (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene (CID 23268612) is (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene.
What is the SMILES notation for (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene?
The canonical SMILES for (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene is COP(=O)(OC)/C(=C/[N+](=O)[O-])C(C)C.
What is the InChIKey of (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene?
The InChIKey is ULLNNLQHYOBMNM-FNORWQNLSA-N. The full InChI is InChI=1S/C7H14NO5P/c1-6(2)7(5-8(9)10)14(11,12-3)13-4/h5-6H,1-4H3/b7-5+.
What are the key properties of (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene?
(E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene has a molecular weight of 223.16 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-dimethoxyphosphoryl-3-methyl-1-nitrobut-1-ene is sourced from PubChem (CID 23268612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).