3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole

C12H13ClNO3P — CID 71412998

IUPAC3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole
SMILESCOP(=O)(OC)c1c[nH]cc1-c1cccc(Cl)c1
InChIInChI=1S/C12H13ClNO3P/c1-16-18(15,17-2)12-8-14-7-11(12)9-4-3-5-10(13)6-9/h3-8,14H,1-2H3
InChIKeyIGLGFHUXGBFQAV-UHFFFAOYSA-N
MW285.67 g/mol
LogP3.45
Rot. Bonds4

About 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole

3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole (PubChem CID 71412998) has the molecular formula C12H13ClNO3P and a molecular weight of 285.67 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole
PubChem CID71412998
Molecular FormulaC12H13ClNO3P
Molecular Weight285.67 g/mol
Exact Mass285.03
IUPAC Name3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole
SMILESCOP(=O)(OC)c1c[nH]cc1-c1cccc(Cl)c1
InChIInChI=1S/C12H13ClNO3P/c1-16-18(15,17-2)12-8-14-7-11(12)9-4-3-5-10(13)6-9/h3-8,14H,1-2H3
InChIKeyIGLGFHUXGBFQAV-UHFFFAOYSA-N
XLogP3.45
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 53.45
H-Bond Donors ≤ 51
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 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole?
The IUPAC name of 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole (CID 71412998) is 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole.
What is the SMILES notation for 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole?
The canonical SMILES for 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole is COP(=O)(OC)c1c[nH]cc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole?
The InChIKey is IGLGFHUXGBFQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClNO3P/c1-16-18(15,17-2)12-8-14-7-11(12)9-4-3-5-10(13)6-9/h3-8,14H,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole?
3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole has a molecular weight of 285.67 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-dimethoxyphosphoryl-1H-pyrrole is sourced from PubChem (CID 71412998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).