1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol

C13H14N2O3 — CID 79106547

IUPAC1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol
SMILESCC(O)c1ccn(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H14N2O3/c1-10(16)12-6-7-14(9-12)8-11-2-4-13(5-3-11)15(17)18/h2-7,9-10,16H,8H2,1H3
InChIKeyLRPMEBNMGXSUHZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.50
Rot. Bonds4

About 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol

1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol (PubChem CID 79106547) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol
PubChem CID79106547
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol
SMILESCC(O)c1ccn(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H14N2O3/c1-10(16)12-6-7-14(9-12)8-11-2-4-13(5-3-11)15(17)18/h2-7,9-10,16H,8H2,1H3
InChIKeyLRPMEBNMGXSUHZ-UHFFFAOYSA-N
XLogP2.50
TPSA68.30 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 ≤ 52.50
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

N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104965
2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
CID 79109705
1-(1-ethylpyrrol-3-yl)ethanol
CID 79107280
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097426
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine
CID 97229964
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
CID 673173
1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975840

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol?
The IUPAC name of 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol (CID 79106547) is 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol.
What is the SMILES notation for 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol?
The canonical SMILES for 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol is CC(O)c1ccn(Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol?
The InChIKey is LRPMEBNMGXSUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10(16)12-6-7-14(9-12)8-11-2-4-13(5-3-11)15(17)18/h2-7,9-10,16H,8H2,1H3.
What are the key properties of 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol?
1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol has a molecular weight of 246.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol is sourced from PubChem (CID 79106547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).