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

C12H12ClN3O3 — CID 2728518

IUPAC1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol
SMILESCc1nc([N+](=O)[O-])cn1CC(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O3/c1-8-14-12(16(18)19)7-15(8)6-11(17)9-2-4-10(13)5-3-9/h2-5,7,11,17H,6H2,1H3
InChIKeyUBYDAUCTFCWALV-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.49
Rot. Bonds4

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

1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol (PubChem CID 2728518) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol
PubChem CID2728518
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol
SMILESCc1nc([N+](=O)[O-])cn1CC(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O3/c1-8-14-12(16(18)19)7-15(8)6-11(17)9-2-4-10(13)5-3-9/h2-5,7,11,17H,6H2,1H3
InChIKeyUBYDAUCTFCWALV-UHFFFAOYSA-N
XLogP2.49
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.49
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

(+-)-alpha-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol
CID 32238
(1-methyl-1H-imidazol-2-yl)(phenyl)methanol
CID 2859379
1-[2-[(2-Chlorophenyl)-phenyl-methoxy]ethyl]-2-methyl-5-nitro-imidazole
CID 492014
1-{2-[alpha-(3-Chlorophenyl)phenylmethoxy]ethyl}-2-methyl-5-nitroimidazole
CID 492017
2-(2-methyl-4-nitro-1H-imidazol-1-yl)-1-(4-methylphenyl)-1-ethanol
CID 2810383
(5-chloro-1-methyl-1H-imidazol-2-yl)(phenyl)methanol
CID 650470
4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)-2-butanol hydrochloride
CID 20282236
1-(1-Methyl-5-nitroimidazol-2-yl)-2-(4-methylphenyl)ethane-1,2-diol
CID 44186634
alpha-(4-Chlorophenyl)-1H-imidazole-1-ethanol
CID 91130
1-{2-[(2,4-Dichlorophenyl)(phenyl)methoxy]ethyl}-2-methyl-5-nitro-1h-imidazole
CID 476888
1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
CID 71740233
1-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
CID 71740360

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol (CID 2728518) is 1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol is Cc1nc([N+](=O)[O-])cn1CC(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol?
The InChIKey is UBYDAUCTFCWALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-8-14-12(16(18)19)7-15(8)6-11(17)9-2-4-10(13)5-3-9/h2-5,7,11,17H,6H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol?
1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol has a molecular weight of 281.70 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanol is sourced from PubChem (CID 2728518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).