2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol

C13H14N2O3 — CID 56980083

IUPAC2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol
SMILESCC1(C(CO)c2ccc([N+](=O)[O-])cc2)C=CC=N1
InChIInChI=1S/C13H14N2O3/c1-13(7-2-8-14-13)12(9-16)10-3-5-11(6-4-10)15(17)18/h2-8,12,16H,9H2,1H3
InChIKeyNRAJIEYZYAVHHR-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.07
Rot. Bonds4

About 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol

2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol (PubChem CID 56980083) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol
PubChem CID56980083
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol
SMILESCC1(C(CO)c2ccc([N+](=O)[O-])cc2)C=CC=N1
InChIInChI=1S/C13H14N2O3/c1-13(7-2-8-14-13)12(9-16)10-3-5-11(6-4-10)15(17)18/h2-8,12,16H,9H2,1H3
InChIKeyNRAJIEYZYAVHHR-UHFFFAOYSA-N
XLogP2.07
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol (CID 56980083) is 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol is CC1(C(CO)c2ccc([N+](=O)[O-])cc2)C=CC=N1.
What is the InChIKey of 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol?
The InChIKey is NRAJIEYZYAVHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(7-2-8-14-13)12(9-16)10-3-5-11(6-4-10)15(17)18/h2-8,12,16H,9H2,1H3.
What are the key properties of 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol?
2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol has a molecular weight of 246.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethanol is sourced from PubChem (CID 56980083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).