2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole

C9H15NO2 — CID 123843998

IUPAC2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole
SMILESCOC(OC)C(C)c1ccc[nH]1
InChIInChI=1S/C9H15NO2/c1-7(9(11-2)12-3)8-5-4-6-10-8/h4-7,9-10H,1-3H3
InChIKeyWCRWLKOPPSDBRK-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.74
Rot. Bonds4

About 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole

2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole (PubChem CID 123843998) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole.

Molecular Properties

Compound Name2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole
PubChem CID123843998
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole
SMILESCOC(OC)C(C)c1ccc[nH]1
InChIInChI=1S/C9H15NO2/c1-7(9(11-2)12-3)8-5-4-6-10-8/h4-7,9-10H,1-3H3
InChIKeyWCRWLKOPPSDBRK-UHFFFAOYSA-N
XLogP1.74
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole?
The IUPAC name of 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole (CID 123843998) is 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole.
What is the SMILES notation for 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole?
The canonical SMILES for 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole is COC(OC)C(C)c1ccc[nH]1.
What is the InChIKey of 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole?
The InChIKey is WCRWLKOPPSDBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(9(11-2)12-3)8-5-4-6-10-8/h4-7,9-10H,1-3H3.
What are the key properties of 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole?
2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole has a molecular weight of 169.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethoxypropan-2-yl)-1H-pyrrole is sourced from PubChem (CID 123843998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).