(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one

C12H13NO2 — CID 10987336

IUPAC(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one
SMILESCC[C@@H]1N[C@@]12COc1ccccc1C2=O
InChIInChI=1S/C12H13NO2/c1-2-10-12(13-10)7-15-9-6-4-3-5-8(9)11(12)14/h3-6,10,13H,2,7H2,1H3/t10-,12-/m0/s1
InChIKeyQPCXVDXDKCMQRN-JQWIXIFHSA-N
MW203.24 g/mol
LogP1.38
Rot. Bonds1

About (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one

(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one (PubChem CID 10987336) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one.

Molecular Properties

Compound Name(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one
PubChem CID10987336
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one
SMILESCC[C@@H]1N[C@@]12COc1ccccc1C2=O
InChIInChI=1S/C12H13NO2/c1-2-10-12(13-10)7-15-9-6-4-3-5-8(9)11(12)14/h3-6,10,13H,2,7H2,1H3/t10-,12-/m0/s1
InChIKeyQPCXVDXDKCMQRN-JQWIXIFHSA-N
XLogP1.38
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-sulfanyl-2H-chromen-4-one
CID 174301602
3-(iodomethyl)-3-methyl-2H-chromen-4-one
CID 10590440
3,3-difluoro-2H-chromen-4-one
CID 156711266
(2'S,3R)-2'-phenylspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 7084615
(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one
CID 101157860
2-phenylspiro[1,3-dioxane-5,3'-2H-chromene]-4'-one
CID 1478538
(1'S,3R)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile
CID 1478547
(1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile
CID 1478544
spiro[2H-chromene-3,2'-3H-1,3,4-thiadiazole]-4-one
CID 168654955
(3R,3'R)-3'-(4-propan-2-ylphenyl)spiro[2H-chromene-3,2'-oxirane]-4-one
CID 1276797
(3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one
CID 10976618
(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 7200676

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one?
The IUPAC name of (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one (CID 10987336) is (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one.
What is the SMILES notation for (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one?
The canonical SMILES for (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one is CC[C@@H]1N[C@@]12COc1ccccc1C2=O.
What is the InChIKey of (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one?
The InChIKey is QPCXVDXDKCMQRN-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-10-12(13-10)7-15-9-6-4-3-5-8(9)11(12)14/h3-6,10,13H,2,7H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one?
(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one has a molecular weight of 203.24 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one is sourced from PubChem (CID 10987336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).