2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol

C16H20N2O3 — CID 57235032

IUPAC2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol
SMILESCC(CCc1ccc([N+](=O)[O-])cc1)C1(CCO)C=CC=N1
InChIInChI=1S/C16H20N2O3/c1-13(16(10-12-19)9-2-11-17-16)3-4-14-5-7-15(8-6-14)18(20)21/h2,5-9,11,13,19H,3-4,10,12H2,1H3
InChIKeyOOVKMOQAQYXFGS-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.93
Rot. Bonds7

About 2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol

2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol (PubChem CID 57235032) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol.

Molecular Properties

Compound Name2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol
PubChem CID57235032
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol
SMILESCC(CCc1ccc([N+](=O)[O-])cc1)C1(CCO)C=CC=N1
InChIInChI=1S/C16H20N2O3/c1-13(16(10-12-19)9-2-11-17-16)3-4-14-5-7-15(8-6-14)18(20)21/h2,5-9,11,13,19H,3-4,10,12H2,1H3
InChIKeyOOVKMOQAQYXFGS-UHFFFAOYSA-N
XLogP2.93
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.93
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-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol?
The IUPAC name of 2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol (CID 57235032) is 2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol.
What is the SMILES notation for 2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol?
The canonical SMILES for 2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol is CC(CCc1ccc([N+](=O)[O-])cc1)C1(CCO)C=CC=N1.
What is the InChIKey of 2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol?
The InChIKey is OOVKMOQAQYXFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-13(16(10-12-19)9-2-11-17-16)3-4-14-5-7-15(8-6-14)18(20)21/h2,5-9,11,13,19H,3-4,10,12H2,1H3.
What are the key properties of 2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol?
2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol has a molecular weight of 288.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-nitrophenyl)butan-2-yl]pyrrol-2-yl]ethanol is sourced from PubChem (CID 57235032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).