(2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol

C7H13N2O2- — CID 123146006

IUPAC(2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol
SMILESCN1C=[C-]N(C[C@H](O)CO)C1
InChIInChI=1S/C7H13N2O2/c1-8-2-3-9(6-8)4-7(11)5-10/h2,7,10-11H,4-6H2,1H3/q-1/t7-/m0/s1
InChIKeyKXNJAXZVKUAVFL-ZETCQYMHSA-N
MW157.19 g/mol
LogP-1.18
Rot. Bonds3

About (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol

(2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol (PubChem CID 123146006) has the molecular formula C7H13N2O2- and a molecular weight of 157.19 g/mol. Its IUPAC name is (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol
PubChem CID123146006
Molecular FormulaC7H13N2O2-
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name(2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol
SMILESCN1C=[C-]N(C[C@H](O)CO)C1
InChIInChI=1S/C7H13N2O2/c1-8-2-3-9(6-8)4-7(11)5-10/h2,7,10-11H,4-6H2,1H3/q-1/t7-/m0/s1
InChIKeyKXNJAXZVKUAVFL-ZETCQYMHSA-N
XLogP-1.18
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol?
The IUPAC name of (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol (CID 123146006) is (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol?
The canonical SMILES for (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol is CN1C=[C-]N(C[C@H](O)CO)C1.
What is the InChIKey of (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol?
The InChIKey is KXNJAXZVKUAVFL-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13N2O2/c1-8-2-3-9(6-8)4-7(11)5-10/h2,7,10-11H,4-6H2,1H3/q-1/t7-/m0/s1.
What are the key properties of (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol?
(2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol has a molecular weight of 157.19 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-methyl-2,4-dihydroimidazol-4-id-3-yl)propane-1,2-diol is sourced from PubChem (CID 123146006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).