dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol

C5H7N3O3 — CID 162678903

IUPACdideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol
SMILES[2H]C([2H])(O)c1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C5H7N3O3/c1-7-4(3-9)2-6-5(7)8(10)11/h2,9H,3H2,1H3/i3D2
InChIKeyWXSSUDRHAJTESR-SMZGMGDZSA-N
MW159.14 g/mol
LogP-0.18
Rot. Bonds2

About dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol

dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol (PubChem CID 162678903) has the molecular formula C5H7N3O3 and a molecular weight of 159.14 g/mol. Its IUPAC name is dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol.

Molecular Properties

Compound Namedideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol
PubChem CID162678903
Molecular FormulaC5H7N3O3
Molecular Weight159.14 g/mol
Exact Mass159.06
IUPAC Namedideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol
SMILES[2H]C([2H])(O)c1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C5H7N3O3/c1-7-4(3-9)2-6-5(7)8(10)11/h2,9H,3H2,1H3/i3D2
InChIKeyWXSSUDRHAJTESR-SMZGMGDZSA-N
XLogP-0.18
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.18
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

5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole
CID 147867083
(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate
CID 58463611
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
CID 129031728
cyclopropane;5-(methoxymethyl)-1-methyl-2-nitroimidazole;1-methylaziridine
CID 145219668
3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole
CID 165113642
2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide
CID 146424854
1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
CID 89385671
N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 58463732
5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
CID 122606363
1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide
CID 88831186
[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
CID 66149847
N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide
CID 88831192

Frequently Asked Questions

What is the IUPAC name of dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol?
The IUPAC name of dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol (CID 162678903) is dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol.
What is the SMILES notation for dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol?
The canonical SMILES for dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol is [2H]C([2H])(O)c1cnc([N+](=O)[O-])n1C.
What is the InChIKey of dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol?
The InChIKey is WXSSUDRHAJTESR-SMZGMGDZSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-7-4(3-9)2-6-5(7)8(10)11/h2,9H,3H2,1H3/i3D2.
What are the key properties of dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol?
dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol has a molecular weight of 159.14 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol is sourced from PubChem (CID 162678903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).