2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol

C16H20N2O3 — CID 79109705

IUPAC2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
SMILESCC(C)C(O)c1ccn(CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H20N2O3/c1-12(2)16(19)14-8-10-17(11-14)9-7-13-3-5-15(6-4-13)18(20)21/h3-6,8,10-12,16,19H,7,9H2,1-2H3
InChIKeyLSIUWHPFRNJWHQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.33
Rot. Bonds6

About 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol

2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol (PubChem CID 79109705) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
PubChem CID79109705
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
SMILESCC(C)C(O)c1ccn(CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H20N2O3/c1-12(2)16(19)14-8-10-17(11-14)9-7-13-3-5-15(6-4-13)18(20)21/h3-6,8,10-12,16,19H,7,9H2,1-2H3
InChIKeyLSIUWHPFRNJWHQ-UHFFFAOYSA-N
XLogP3.33
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.33
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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Related Compounds

1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol
CID 79106547
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 114382278
2-methyl-1-[1-(2-pyridin-2-ylethyl)pyrrol-3-yl]propan-1-ol
CID 79097183
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol
CID 62732008
1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine
CID 106721204
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
CID 55111052
N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104965
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine
CID 106718792
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol?
The IUPAC name of 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol (CID 79109705) is 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol.
What is the SMILES notation for 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol?
The canonical SMILES for 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol is CC(C)C(O)c1ccn(CCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol?
The InChIKey is LSIUWHPFRNJWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(2)16(19)14-8-10-17(11-14)9-7-13-3-5-15(6-4-13)18(20)21/h3-6,8,10-12,16,19H,7,9H2,1-2H3.
What are the key properties of 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol?
2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol has a molecular weight of 288.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol is sourced from PubChem (CID 79109705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).