(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol

C13H15N3O3 — CID 78941404

IUPAC(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol
SMILESCc1ncn(-c2ccc([C@H](C)O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O3/c1-8-9(2)15(7-14-8)12-5-4-11(10(3)17)6-13(12)16(18)19/h4-7,10,17H,1-3H3/t10-/m0/s1
InChIKeyQHRAGMXNMBKUEZ-JTQLQIEISA-N
MW261.28 g/mol
LogP2.45
Rot. Bonds3

About (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol

(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol (PubChem CID 78941404) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol
PubChem CID78941404
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol
SMILESCc1ncn(-c2ccc([C@H](C)O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O3/c1-8-9(2)15(7-14-8)12-5-4-11(10(3)17)6-13(12)16(18)19/h4-7,10,17H,1-3H3/t10-/m0/s1
InChIKeyQHRAGMXNMBKUEZ-JTQLQIEISA-N
XLogP2.45
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol (CID 78941404) is (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol is Cc1ncn(-c2ccc([C@H](C)O)cc2[N+](=O)[O-])c1C.
What is the InChIKey of (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol?
The InChIKey is QHRAGMXNMBKUEZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-9(2)15(7-14-8)12-5-4-11(10(3)17)6-13(12)16(18)19/h4-7,10,17H,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol?
(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol has a molecular weight of 261.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 78941404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).