3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile

C13H13NO — CID 116873126

IUPAC3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2ccc3c(c2)CCC3)COC1
InChIInChI=1S/C13H13NO/c14-7-13(8-15-9-13)12-5-4-10-2-1-3-11(10)6-12/h4-6H,1-3,8-9H2
InChIKeyUNVVFTOWOQXCSF-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.97
Rot. Bonds1

About 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile

3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile (PubChem CID 116873126) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile
PubChem CID116873126
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2ccc3c(c2)CCC3)COC1
InChIInChI=1S/C13H13NO/c14-7-13(8-15-9-13)12-5-4-10-2-1-3-11(10)6-12/h4-6H,1-3,8-9H2
InChIKeyUNVVFTOWOQXCSF-UHFFFAOYSA-N
XLogP1.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(2,3-dihydro-1H-inden-5-yl)oxetan-3-yl]methanol
CID 116829694
3-(3-fluorophenyl)oxetane-3-carbonitrile
CID 112707055
3-[[2,3-dihydro-1H-inden-5-yl(methyl)amino]methyl]oxetane-3-carbonitrile
CID 115247864
3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile
CID 116996965
3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile
CID 116996299
3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile
CID 116873199
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile
CID 116999004
3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
CID 116873153
(3R)-3-(4-fluorophenyl)oxane-3-carbonitrile
CID 125450406
(3R)-3-(4-bromophenyl)oxane-3-carbonitrile
CID 125449886
3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile
CID 116873187
(3R)-3-(4-methylphenyl)oxane-3-carbonitrile
CID 125449794

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile (CID 116873126) is 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile is N#CC1(c2ccc3c(c2)CCC3)COC1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile?
The InChIKey is UNVVFTOWOQXCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c14-7-13(8-15-9-13)12-5-4-10-2-1-3-11(10)6-12/h4-6H,1-3,8-9H2.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile?
3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile is sourced from PubChem (CID 116873126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).