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

C15H18N2O3 — CID 79097591

IUPAC2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3/c1-11(2)15(18)13-7-8-16(10-13)9-12-5-3-4-6-14(12)17(19)20/h3-8,10-11,15,18H,9H2,1-2H3
InChIKeyAWGNBIACZBOYMY-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.13
Rot. Bonds5

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

2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol (PubChem CID 79097591) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
PubChem CID79097591
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3/c1-11(2)15(18)13-7-8-16(10-13)9-12-5-3-4-6-14(12)17(19)20/h3-8,10-11,15,18H,9H2,1-2H3
InChIKeyAWGNBIACZBOYMY-UHFFFAOYSA-N
XLogP3.13
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.13
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-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
CID 79109549
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 114382278
N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 66404333
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79109700
cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 79098208
cyclopropyl-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 107350375
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 114382309
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097426
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol
CID 79106547

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol?
The IUPAC name of 2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol (CID 79097591) is 2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol.
What is the SMILES notation for 2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol?
The canonical SMILES for 2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol is CC(C)C(O)c1ccn(Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol?
The InChIKey is AWGNBIACZBOYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(2)15(18)13-7-8-16(10-13)9-12-5-3-4-6-14(12)17(19)20/h3-8,10-11,15,18H,9H2,1-2H3.
What are the key properties of 2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol?
2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol has a molecular weight of 274.32 g/mol, XLogP of 3.13, 5 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-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol is sourced from PubChem (CID 79097591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).