(1-methyl-2-nitroimidazol-4-yl)methanol

C5H7N3O3 — CID 45083951

IUPAC(1-methyl-2-nitroimidazol-4-yl)methanol
SMILESCn1cc(CO)nc1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O3/c1-7-2-4(3-9)6-5(7)8(10)11/h2,9H,3H2,1H3
InChIKeyLLUMKDOKDUKTAA-UHFFFAOYSA-N
MW157.13 g/mol
LogP-0.18
Rot. Bonds2

About (1-methyl-2-nitroimidazol-4-yl)methanol

(1-methyl-2-nitroimidazol-4-yl)methanol (PubChem CID 45083951) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is (1-methyl-2-nitroimidazol-4-yl)methanol.

Molecular Properties

Compound Name(1-methyl-2-nitroimidazol-4-yl)methanol
PubChem CID45083951
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name(1-methyl-2-nitroimidazol-4-yl)methanol
SMILESCn1cc(CO)nc1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O3/c1-7-2-4(3-9)6-5(7)8(10)11/h2,9H,3H2,1H3
InChIKeyLLUMKDOKDUKTAA-UHFFFAOYSA-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 ≤ 500157.13
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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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-nitroimidazol-4-yl)methanol?
The IUPAC name of (1-methyl-2-nitroimidazol-4-yl)methanol (CID 45083951) is (1-methyl-2-nitroimidazol-4-yl)methanol.
What is the SMILES notation for (1-methyl-2-nitroimidazol-4-yl)methanol?
The canonical SMILES for (1-methyl-2-nitroimidazol-4-yl)methanol is Cn1cc(CO)nc1[N+](=O)[O-].
What is the InChIKey of (1-methyl-2-nitroimidazol-4-yl)methanol?
The InChIKey is LLUMKDOKDUKTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-7-2-4(3-9)6-5(7)8(10)11/h2,9H,3H2,1H3.
What are the key properties of (1-methyl-2-nitroimidazol-4-yl)methanol?
(1-methyl-2-nitroimidazol-4-yl)methanol has a molecular weight of 157.13 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 (1-methyl-2-nitroimidazol-4-yl)methanol is sourced from PubChem (CID 45083951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).