(5-nitro-3-propan-2-ylimidazol-4-yl)methanol

C7H11N3O3 — CID 171477912

IUPAC(5-nitro-3-propan-2-ylimidazol-4-yl)methanol
SMILESCC(C)n1cnc([N+](=O)[O-])c1CO
InChIInChI=1S/C7H11N3O3/c1-5(2)9-4-8-7(10(12)13)6(9)3-11/h4-5,11H,3H2,1-2H3
InChIKeyJPOPVXXOXHDVRJ-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.86
Rot. Bonds3

About (5-nitro-3-propan-2-ylimidazol-4-yl)methanol

(5-nitro-3-propan-2-ylimidazol-4-yl)methanol (PubChem CID 171477912) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is (5-nitro-3-propan-2-ylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(5-nitro-3-propan-2-ylimidazol-4-yl)methanol
PubChem CID171477912
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name(5-nitro-3-propan-2-ylimidazol-4-yl)methanol
SMILESCC(C)n1cnc([N+](=O)[O-])c1CO
InChIInChI=1S/C7H11N3O3/c1-5(2)9-4-8-7(10(12)13)6(9)3-11/h4-5,11H,3H2,1-2H3
InChIKeyJPOPVXXOXHDVRJ-UHFFFAOYSA-N
XLogP0.86
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.86
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

2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine
CID 63197680
3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol
CID 63201536
3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
CID 66138103
5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole
CID 63205580
3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile
CID 175272131
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol
CID 82849645
N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine
CID 63200285
3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 86207988

Frequently Asked Questions

What is the IUPAC name of (5-nitro-3-propan-2-ylimidazol-4-yl)methanol?
The IUPAC name of (5-nitro-3-propan-2-ylimidazol-4-yl)methanol (CID 171477912) is (5-nitro-3-propan-2-ylimidazol-4-yl)methanol.
What is the SMILES notation for (5-nitro-3-propan-2-ylimidazol-4-yl)methanol?
The canonical SMILES for (5-nitro-3-propan-2-ylimidazol-4-yl)methanol is CC(C)n1cnc([N+](=O)[O-])c1CO.
What is the InChIKey of (5-nitro-3-propan-2-ylimidazol-4-yl)methanol?
The InChIKey is JPOPVXXOXHDVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-5(2)9-4-8-7(10(12)13)6(9)3-11/h4-5,11H,3H2,1-2H3.
What are the key properties of (5-nitro-3-propan-2-ylimidazol-4-yl)methanol?
(5-nitro-3-propan-2-ylimidazol-4-yl)methanol has a molecular weight of 185.18 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-3-propan-2-ylimidazol-4-yl)methanol is sourced from PubChem (CID 171477912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).