[2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid

C7H10NO4P — CID 161197491

IUPAC[2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid
SMILESCn1cccc1C(=O)CP(=O)(O)O
InChIInChI=1S/C7H10NO4P/c1-8-4-2-3-6(8)7(9)5-13(10,11)12/h2-4H,5H2,1H3,(H2,10,11,12)
InChIKeyUUNQJRDSVIPQTN-UHFFFAOYSA-N
MW203.13 g/mol
LogP0.39
Rot. Bonds3

About [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid

[2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid (PubChem CID 161197491) has the molecular formula C7H10NO4P and a molecular weight of 203.13 g/mol. Its IUPAC name is [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid
PubChem CID161197491
Molecular FormulaC7H10NO4P
Molecular Weight203.13 g/mol
Exact Mass203.03
IUPAC Name[2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid
SMILESCn1cccc1C(=O)CP(=O)(O)O
InChIInChI=1S/C7H10NO4P/c1-8-4-2-3-6(8)7(9)5-13(10,11)12/h2-4H,5H2,1H3,(H2,10,11,12)
InChIKeyUUNQJRDSVIPQTN-UHFFFAOYSA-N
XLogP0.39
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.13
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid (CID 161197491) is [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid is Cn1cccc1C(=O)CP(=O)(O)O.
What is the InChIKey of [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid?
The InChIKey is UUNQJRDSVIPQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO4P/c1-8-4-2-3-6(8)7(9)5-13(10,11)12/h2-4H,5H2,1H3,(H2,10,11,12).
What are the key properties of [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid?
[2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid has a molecular weight of 203.13 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 161197491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).