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

C16H20N2O3 — CID 79109549

IUPAC2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
SMILESCC(C)C(O)c1ccn(CCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-12(2)16(19)14-8-10-17(11-14)9-7-13-5-3-4-6-15(13)18(20)21/h3-6,8,10-12,16,19H,7,9H2,1-2H3
InChIKeyUNPCPWXLQPIEBK-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.33
Rot. Bonds6

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

2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol (PubChem CID 79109549) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
PubChem CID79109549
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
SMILESCC(C)C(O)c1ccn(CCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-12(2)16(19)14-8-10-17(11-14)9-7-13-5-3-4-6-15(13)18(20)21/h3-6,8,10-12,16,19H,7,9H2,1-2H3
InChIKeyUNPCPWXLQPIEBK-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

2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79097591
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-[2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]ethyl]pyridin-2-one
CID 82907186
2-methyl-1-[1-(4-methylpentyl)pyrrol-3-yl]propan-1-ol
CID 83158832
1-[2-(2-nitrophenyl)ethyl]imidazole
CID 63811296
N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 66404333
2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]propan-1-ol
CID 79096939
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79109700
cyclopropyl-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 107350375

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol?
The IUPAC name of 2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol (CID 79109549) is 2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol.
What is the SMILES notation for 2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol?
The canonical SMILES for 2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol is CC(C)C(O)c1ccn(CCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol?
The InChIKey is UNPCPWXLQPIEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(2)16(19)14-8-10-17(11-14)9-7-13-5-3-4-6-15(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-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol?
2-methyl-1-[1-[2-(2-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-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol is sourced from PubChem (CID 79109549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).