(2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol

C7H14N2O2 — CID 89177383

IUPAC(2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol
SMILESCN1C=CN(C[C@H](O)CO)C1
InChIInChI=1S/C7H14N2O2/c1-8-2-3-9(6-8)4-7(11)5-10/h2-3,7,10-11H,4-6H2,1H3/t7-/m0/s1
InChIKeyIBRLGDOWRJCFDG-ZETCQYMHSA-N
MW158.20 g/mol
LogP-0.98
Rot. Bonds3

About (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol

(2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol (PubChem CID 89177383) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol
PubChem CID89177383
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name(2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol
SMILESCN1C=CN(C[C@H](O)CO)C1
InChIInChI=1S/C7H14N2O2/c1-8-2-3-9(6-8)4-7(11)5-10/h2-3,7,10-11H,4-6H2,1H3/t7-/m0/s1
InChIKeyIBRLGDOWRJCFDG-ZETCQYMHSA-N
XLogP-0.98
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol?
The IUPAC name of (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol (CID 89177383) is (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol?
The canonical SMILES for (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol is CN1C=CN(C[C@H](O)CO)C1.
What is the InChIKey of (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol?
The InChIKey is IBRLGDOWRJCFDG-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-8-2-3-9(6-8)4-7(11)5-10/h2-3,7,10-11H,4-6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol?
(2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol has a molecular weight of 158.20 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methyl-2H-imidazol-1-yl)propane-1,2-diol is sourced from PubChem (CID 89177383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).