1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol

C13H14N4O6 — CID 89385671

IUPAC1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCC(O)c1ccc(OCc2cnc([N+](=O)[O-])n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O6/c1-8(18)9-3-4-12(11(5-9)16(19)20)23-7-10-6-14-13(15(10)2)17(21)22/h3-6,8,18H,7H2,1-2H3
InChIKeyPIFUYNGTXAKCOW-UHFFFAOYSA-N
MW322.28 g/mol
LogP1.87
Rot. Bonds6

About 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol

1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol (PubChem CID 89385671) has the molecular formula C13H14N4O6 and a molecular weight of 322.28 g/mol. Its IUPAC name is 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
PubChem CID89385671
Molecular FormulaC13H14N4O6
Molecular Weight322.28 g/mol
Exact Mass322.09
IUPAC Name1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCC(O)c1ccc(OCc2cnc([N+](=O)[O-])n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O6/c1-8(18)9-3-4-12(11(5-9)16(19)20)23-7-10-6-14-13(15(10)2)17(21)22/h3-6,8,18H,7H2,1-2H3
InChIKeyPIFUYNGTXAKCOW-UHFFFAOYSA-N
XLogP1.87
TPSA133.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate
CID 159897276
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
CID 129031728
2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide
CID 146424854
1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
CID 43506591
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
CID 63372315
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
CID 63647157
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol
CID 78941404
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
(1R)-1-[3-chloro-4-[(3-methylimidazol-4-yl)methoxy]phenyl]ethanol
CID 113389943

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol (CID 89385671) is 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol is CC(O)c1ccc(OCc2cnc([N+](=O)[O-])n2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol?
The InChIKey is PIFUYNGTXAKCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6/c1-8(18)9-3-4-12(11(5-9)16(19)20)23-7-10-6-14-13(15(10)2)17(21)22/h3-6,8,18H,7H2,1-2H3.
What are the key properties of 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol?
1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol has a molecular weight of 322.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol is sourced from PubChem (CID 89385671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).