3-quinolin-2-yloxirane-2-carbonitrile

C12H8N2O — CID 19919163

IUPAC3-quinolin-2-yloxirane-2-carbonitrile
SMILESN#CC1OC1c1ccc2ccccc2n1
InChIInChI=1S/C12H8N2O/c13-7-11-12(15-11)10-6-5-8-3-1-2-4-9(8)14-10/h1-6,11-12H
InChIKeyGEIKCUATCWMANO-UHFFFAOYSA-N
MW196.21 g/mol
LogP2.20
Rot. Bonds1

About 3-quinolin-2-yloxirane-2-carbonitrile

3-quinolin-2-yloxirane-2-carbonitrile (PubChem CID 19919163) has the molecular formula C12H8N2O and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-quinolin-2-yloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-quinolin-2-yloxirane-2-carbonitrile
PubChem CID19919163
Molecular FormulaC12H8N2O
Molecular Weight196.21 g/mol
Exact Mass196.06
IUPAC Name3-quinolin-2-yloxirane-2-carbonitrile
SMILESN#CC1OC1c1ccc2ccccc2n1
InChIInChI=1S/C12H8N2O/c13-7-11-12(15-11)10-6-5-8-3-1-2-4-9(8)14-10/h1-6,11-12H
InChIKeyGEIKCUATCWMANO-UHFFFAOYSA-N
XLogP2.20
TPSA49.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyloxiran-2-yl)quinoline
CID 10330043
2-quinolin-2-yloxane-3-carbonitrile
CID 79368028
(2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile
CID 130405485
2-[3,5,7-tri(quinolin-2-yl)cyclooctyl]quinoline
CID 58652112
2-[(2R)-aziridin-2-yl]quinoline
CID 55263271
ethane;2-quinolin-2-ylindene-1,3-dione
CID 123277831
2-(azetidin-2-yl)quinoline
CID 55292668
2-(azetidin-3-yl)quinoline;dihydrochloride
CID 71302282
4-(quinolin-2-ylmethyl)morpholine-2-carbonitrile
CID 78995631
2-cyclopent-2-en-1-ylquinoline
CID 68564738
2-quinolin-2-yloxane-3-carboxylic acid
CID 79367752
2-(thiolan-2-yl)quinoline
CID 13043972

Frequently Asked Questions

What is the IUPAC name of 3-quinolin-2-yloxirane-2-carbonitrile?
The IUPAC name of 3-quinolin-2-yloxirane-2-carbonitrile (CID 19919163) is 3-quinolin-2-yloxirane-2-carbonitrile.
What is the SMILES notation for 3-quinolin-2-yloxirane-2-carbonitrile?
The canonical SMILES for 3-quinolin-2-yloxirane-2-carbonitrile is N#CC1OC1c1ccc2ccccc2n1.
What is the InChIKey of 3-quinolin-2-yloxirane-2-carbonitrile?
The InChIKey is GEIKCUATCWMANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O/c13-7-11-12(15-11)10-6-5-8-3-1-2-4-9(8)14-10/h1-6,11-12H.
What are the key properties of 3-quinolin-2-yloxirane-2-carbonitrile?
3-quinolin-2-yloxirane-2-carbonitrile has a molecular weight of 196.21 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinolin-2-yloxirane-2-carbonitrile is sourced from PubChem (CID 19919163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).