1-methylimidazole-4,5-diol

C4H6N2O2 — CID 91420197

IUPAC1-methylimidazole-4,5-diol
SMILESCn1cnc(O)c1O
InChIInChI=1S/C4H6N2O2/c1-6-2-5-3(7)4(6)8/h2,7-8H,1H3
InChIKeyBDCXQZVBBZDAEZ-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.17
Rot. Bonds

About 1-methylimidazole-4,5-diol

1-methylimidazole-4,5-diol (PubChem CID 91420197) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 1-methylimidazole-4,5-diol.

Molecular Properties

Compound Name1-methylimidazole-4,5-diol
PubChem CID91420197
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name1-methylimidazole-4,5-diol
SMILESCn1cnc(O)c1O
InChIInChI=1S/C4H6N2O2/c1-6-2-5-3(7)4(6)8/h2,7-8H,1H3
InChIKeyBDCXQZVBBZDAEZ-UHFFFAOYSA-N
XLogP-0.17
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-1-methylimidazole-4,5-diol
CID 53805277
1,2-Dimethylimidazole-4,5-diol
CID 54237963
1-Butyl-3-ethylimidazol-1-ium-4,5-diol
CID 58300876
1-Butyl-3-methylimidazol-3-ium-4,5-diol
CID 58300920
2-Ethyl-1-methylimidazole-4,5-diol
CID 69013428
4-Chloro-1-methyl-1h-imidazol-5-ol
CID 69342071
1-(2-Hydroxyethyl)imidazole-4,5-diol
CID 141275621
1-Butylimidazole-4,5-diol
CID 143850613
5-Amino-3-methylimidazol-4-ol
CID 174318314
1-(Dihydroxymethyl)imidazole-4,5-diol
CID 174443798
1-(Dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol
CID 174452224
1-(Hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol
CID 174455129

Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole-4,5-diol?
The IUPAC name of 1-methylimidazole-4,5-diol (CID 91420197) is 1-methylimidazole-4,5-diol.
What is the SMILES notation for 1-methylimidazole-4,5-diol?
The canonical SMILES for 1-methylimidazole-4,5-diol is Cn1cnc(O)c1O.
What is the InChIKey of 1-methylimidazole-4,5-diol?
The InChIKey is BDCXQZVBBZDAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c1-6-2-5-3(7)4(6)8/h2,7-8H,1H3.
What are the key properties of 1-methylimidazole-4,5-diol?
1-methylimidazole-4,5-diol has a molecular weight of 114.10 g/mol, XLogP of -0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole-4,5-diol is sourced from PubChem (CID 91420197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).