2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol

C12H13N3O3 — CID 75432602

IUPAC2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
SMILESCc1nccn1CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-9-13-5-6-14(9)8-12(16)10-3-2-4-11(7-10)15(17)18/h2-7,12,16H,8H2,1H3
InChIKeyCCQPNYQJVXQWHY-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.83
Rot. Bonds4

About 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol

2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol (PubChem CID 75432602) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
PubChem CID75432602
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
SMILESCc1nccn1CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-9-13-5-6-14(9)8-12(16)10-3-2-4-11(7-10)15(17)18/h2-7,12,16H,8H2,1H3
InChIKeyCCQPNYQJVXQWHY-UHFFFAOYSA-N
XLogP1.83
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-bromophenyl)-2-(2-methylimidazol-1-yl)ethanol
CID 110885644
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411677
2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
CID 84591304
1-(3,4-difluorophenyl)-2-(2-methylimidazol-1-yl)ethanol
CID 110898736
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
CID 97327246
(1R)-1-(2,5-difluorophenyl)-2-[2-(3-nitrophenyl)imidazol-1-yl]ethanol
CID 94333678
(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 97157264
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol?
The IUPAC name of 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol (CID 75432602) is 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol is Cc1nccn1CC(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol?
The InChIKey is CCQPNYQJVXQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-9-13-5-6-14(9)8-12(16)10-3-2-4-11(7-10)15(17)18/h2-7,12,16H,8H2,1H3.
What are the key properties of 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol?
2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol has a molecular weight of 247.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 75432602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).