2-diethoxyphosphoryl-1-nitroprop-1-ene

C7H14NO5P — CID 23268614

IUPAC2-diethoxyphosphoryl-1-nitroprop-1-ene
SMILESCCOP(=O)(OCC)C(C)=C[N+](=O)[O-]
InChIInChI=1S/C7H14NO5P/c1-4-12-14(11,13-5-2)7(3)6-8(9)10/h6H,4-5H2,1-3H3
InChIKeySLVBNRORPZHVFC-UHFFFAOYSA-N
MW223.16 g/mol
LogP2.39
Rot. Bonds6

About 2-diethoxyphosphoryl-1-nitroprop-1-ene

2-diethoxyphosphoryl-1-nitroprop-1-ene (PubChem CID 23268614) has the molecular formula C7H14NO5P and a molecular weight of 223.16 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-nitroprop-1-ene.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-nitroprop-1-ene
PubChem CID23268614
Molecular FormulaC7H14NO5P
Molecular Weight223.16 g/mol
Exact Mass223.06
IUPAC Name2-diethoxyphosphoryl-1-nitroprop-1-ene
SMILESCCOP(=O)(OCC)C(C)=C[N+](=O)[O-]
InChIInChI=1S/C7H14NO5P/c1-4-12-14(11,13-5-2)7(3)6-8(9)10/h6H,4-5H2,1-3H3
InChIKeySLVBNRORPZHVFC-UHFFFAOYSA-N
XLogP2.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 52.39
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 2-diethoxyphosphoryl-1-nitroprop-1-ene?
The IUPAC name of 2-diethoxyphosphoryl-1-nitroprop-1-ene (CID 23268614) is 2-diethoxyphosphoryl-1-nitroprop-1-ene.
What is the SMILES notation for 2-diethoxyphosphoryl-1-nitroprop-1-ene?
The canonical SMILES for 2-diethoxyphosphoryl-1-nitroprop-1-ene is CCOP(=O)(OCC)C(C)=C[N+](=O)[O-].
What is the InChIKey of 2-diethoxyphosphoryl-1-nitroprop-1-ene?
The InChIKey is SLVBNRORPZHVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO5P/c1-4-12-14(11,13-5-2)7(3)6-8(9)10/h6H,4-5H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-1-nitroprop-1-ene?
2-diethoxyphosphoryl-1-nitroprop-1-ene has a molecular weight of 223.16 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-nitroprop-1-ene is sourced from PubChem (CID 23268614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).