(5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol

C5H8BrN3O3 — CID 69175003

IUPAC(5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol
SMILESCN1C=C(Br)NC1(CO)[N+](=O)[O-]
InChIInChI=1S/C5H8BrN3O3/c1-8-2-4(6)7-5(8,3-10)9(11)12/h2,7,10H,3H2,1H3
InChIKeyFQMPPUWEPDJOFX-UHFFFAOYSA-N
MW238.04 g/mol
LogP-0.36
Rot. Bonds2

About (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol

(5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol (PubChem CID 69175003) has the molecular formula C5H8BrN3O3 and a molecular weight of 238.04 g/mol. Its IUPAC name is (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol.

Molecular Properties

Compound Name(5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol
PubChem CID69175003
Molecular FormulaC5H8BrN3O3
Molecular Weight238.04 g/mol
Exact Mass236.97
IUPAC Name(5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol
SMILESCN1C=C(Br)NC1(CO)[N+](=O)[O-]
InChIInChI=1S/C5H8BrN3O3/c1-8-2-4(6)7-5(8,3-10)9(11)12/h2,7,10H,3H2,1H3
InChIKeyFQMPPUWEPDJOFX-UHFFFAOYSA-N
XLogP-0.36
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.04
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-2-nitro-1H-imidazol-2-yl)methanol
CID 67236609
(3-Methyl-5-nitro-1,2-dihydroimidazol-2-yl)methanol
CID 70129755

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol?
The IUPAC name of (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol (CID 69175003) is (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol.
What is the SMILES notation for (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol?
The canonical SMILES for (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol is CN1C=C(Br)NC1(CO)[N+](=O)[O-].
What is the InChIKey of (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol?
The InChIKey is FQMPPUWEPDJOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O3/c1-8-2-4(6)7-5(8,3-10)9(11)12/h2,7,10H,3H2,1H3.
What are the key properties of (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol?
(5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol has a molecular weight of 238.04 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-2-nitro-1H-imidazol-2-yl)methanol is sourced from PubChem (CID 69175003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).