(1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile

C12H9NO2 — CID 1478544

IUPAC(1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile
SMILESN#C[C@@H]1C[C@@]12COc1ccccc1C2=O
InChIInChI=1S/C12H9NO2/c13-6-8-5-12(8)7-15-10-4-2-1-3-9(10)11(12)14/h1-4,8H,5,7H2/t8-,12+/m0/s1
InChIKeyIVEMFZYSNHCBTF-QPUJVOFHSA-N
MW199.21 g/mol
LogP1.79
Rot. Bonds

About (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile

(1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile (PubChem CID 1478544) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile.

Molecular Properties

Compound Name(1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile
PubChem CID1478544
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name(1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile
SMILESN#C[C@@H]1C[C@@]12COc1ccccc1C2=O
InChIInChI=1S/C12H9NO2/c13-6-8-5-12(8)7-15-10-4-2-1-3-9(10)11(12)14/h1-4,8H,5,7H2/t8-,12+/m0/s1
InChIKeyIVEMFZYSNHCBTF-QPUJVOFHSA-N
XLogP1.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1'S,3R)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile
CID 1478547
(2'S,3R)-2'-phenylspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 7084615
3,3-difluoro-2H-chromen-4-one
CID 156711266
3-methyl-3-sulfanyl-2H-chromen-4-one
CID 174301602
2-phenylspiro[1,3-dioxane-5,3'-2H-chromene]-4'-one
CID 1478538
3-(iodomethyl)-3-methyl-2H-chromen-4-one
CID 10590440
(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one
CID 10987336
spiro[cyclopropane-2,9'-fluorene]-1-carbonitrile
CID 19756098
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
(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 7200676
(3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide
CID 92565466

Frequently Asked Questions

What is the IUPAC name of (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile?
The IUPAC name of (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile (CID 1478544) is (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile.
What is the SMILES notation for (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile?
The canonical SMILES for (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile is N#C[C@@H]1C[C@@]12COc1ccccc1C2=O.
What is the InChIKey of (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile?
The InChIKey is IVEMFZYSNHCBTF-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H9NO2/c13-6-8-5-12(8)7-15-10-4-2-1-3-9(10)11(12)14/h1-4,8H,5,7H2/t8-,12+/m0/s1.
What are the key properties of (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile?
(1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile has a molecular weight of 199.21 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile is sourced from PubChem (CID 1478544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).