2-diethoxyphosphoryl-1-pyrrol-1-ylethanone

C10H16NO4P — CID 89488126

IUPAC2-diethoxyphosphoryl-1-pyrrol-1-ylethanone
SMILESCCOP(=O)(CC(=O)n1cccc1)OCC
InChIInChI=1S/C10H16NO4P/c1-3-14-16(13,15-4-2)9-10(12)11-7-5-6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyILFGYDNJAFNNMQ-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.39
Rot. Bonds6

About 2-diethoxyphosphoryl-1-pyrrol-1-ylethanone

2-diethoxyphosphoryl-1-pyrrol-1-ylethanone (PubChem CID 89488126) has the molecular formula C10H16NO4P and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-pyrrol-1-ylethanone.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-pyrrol-1-ylethanone
PubChem CID89488126
Molecular FormulaC10H16NO4P
Molecular Weight245.22 g/mol
Exact Mass245.08
IUPAC Name2-diethoxyphosphoryl-1-pyrrol-1-ylethanone
SMILESCCOP(=O)(CC(=O)n1cccc1)OCC
InChIInChI=1S/C10H16NO4P/c1-3-14-16(13,15-4-2)9-10(12)11-7-5-6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyILFGYDNJAFNNMQ-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-diethoxyphosphorylacetate
CID 10911236
(3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one
CID 44542093
2-diethoxyphosphoryl-N,N-diethylacetamide
CID 13124144
2-diethoxyphosphoryl-N-(2,2-dimethylpropyl)acetamide
CID 21027139
2-diethoxyphosphorylacetyl azide
CID 59835448
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490
1-diethoxyphosphoryl-3-ethoxypropan-2-one
CID 23262182
2-hydroxy-1-pyrrol-1-ylethanone
CID 11320937
1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one
CID 169450933
2-diethoxyphosphoryl-1-[(4R)-2-hydroxy-4-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 164604037
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid
CID 87453545

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-1-pyrrol-1-ylethanone?
The IUPAC name of 2-diethoxyphosphoryl-1-pyrrol-1-ylethanone (CID 89488126) is 2-diethoxyphosphoryl-1-pyrrol-1-ylethanone.
What is the SMILES notation for 2-diethoxyphosphoryl-1-pyrrol-1-ylethanone?
The canonical SMILES for 2-diethoxyphosphoryl-1-pyrrol-1-ylethanone is CCOP(=O)(CC(=O)n1cccc1)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-1-pyrrol-1-ylethanone?
The InChIKey is ILFGYDNJAFNNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO4P/c1-3-14-16(13,15-4-2)9-10(12)11-7-5-6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-1-pyrrol-1-ylethanone?
2-diethoxyphosphoryl-1-pyrrol-1-ylethanone has a molecular weight of 245.22 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-pyrrol-1-ylethanone is sourced from PubChem (CID 89488126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).