(2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one

C13H12N2O2 — CID 22828907

IUPAC(2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one
SMILESC[C@@H]1Oc2ccccc2C(=O)[C@H]1n1ccnc1
InChIInChI=1S/C13H12N2O2/c1-9-12(15-7-6-14-8-15)13(16)10-4-2-3-5-11(10)17-9/h2-9,12H,1H3/t9-,12-/m0/s1
InChIKeyUZBJZZPUDXCIOX-CABZTGNLSA-N
MW228.25 g/mol
LogP2.09
Rot. Bonds1

About (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one

(2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one (PubChem CID 22828907) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one
PubChem CID22828907
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one
SMILESC[C@@H]1Oc2ccccc2C(=O)[C@H]1n1ccnc1
InChIInChI=1S/C13H12N2O2/c1-9-12(15-7-6-14-8-15)13(16)10-4-2-3-5-11(10)17-9/h2-9,12H,1H3/t9-,12-/m0/s1
InChIKeyUZBJZZPUDXCIOX-CABZTGNLSA-N
XLogP2.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one (CID 22828907) is (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one is C[C@@H]1Oc2ccccc2C(=O)[C@H]1n1ccnc1.
What is the InChIKey of (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one?
The InChIKey is UZBJZZPUDXCIOX-CABZTGNLSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-12(15-7-6-14-8-15)13(16)10-4-2-3-5-11(10)17-9/h2-9,12H,1H3/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one?
(2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one has a molecular weight of 228.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 22828907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).