1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol

C13H15N3O4 — CID 2728483

IUPAC1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol
SMILESCOc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H15N3O4/c1-9-14-13(16(18)19)8-15(9)7-12(17)10-3-5-11(20-2)6-4-10/h3-6,8,12,17H,7H2,1-2H3
InChIKeyPKOHGEAEJHAVRB-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.84
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol

1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol (PubChem CID 2728483) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol
PubChem CID2728483
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol
SMILESCOc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H15N3O4/c1-9-14-13(16(18)19)8-15(9)7-12(17)10-3-5-11(20-2)6-4-10/h3-6,8,12,17H,7H2,1-2H3
InChIKeyPKOHGEAEJHAVRB-UHFFFAOYSA-N
XLogP1.84
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol?
The IUPAC name of 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol (CID 2728483) is 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol is COc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol?
The InChIKey is PKOHGEAEJHAVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9-14-13(16(18)19)8-15(9)7-12(17)10-3-5-11(20-2)6-4-10/h3-6,8,12,17H,7H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol?
1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol has a molecular weight of 277.28 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol is sourced from PubChem (CID 2728483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).