2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium

C14H12ClN2OY- — CID 158369037

IUPAC2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
SMILESC=C1NC(c2ccc(OCC#N)cc2)=[C-]CC1Cl.[Y]
InChIInChI=1S/C14H12ClN2O.Y/c1-10-13(15)6-7-14(17-10)11-2-4-12(5-3-11)18-9-8-16;/h2-5,13,17H,1,6,9H2;/q-1;
InChIKeyFQURUIHPGZVJJR-UHFFFAOYSA-N
MW348.62 g/mol
LogP2.84
Rot. Bonds3

About 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium

2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium (PubChem CID 158369037) has the molecular formula C14H12ClN2OY- and a molecular weight of 348.62 g/mol. Its IUPAC name is 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium.

Molecular Properties

Compound Name2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
PubChem CID158369037
Molecular FormulaC14H12ClN2OY-
Molecular Weight348.62 g/mol
Exact Mass347.97
IUPAC Name2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
SMILESC=C1NC(c2ccc(OCC#N)cc2)=[C-]CC1Cl.[Y]
InChIInChI=1S/C14H12ClN2O.Y/c1-10-13(15)6-7-14(17-10)11-2-4-12(5-3-11)18-9-8-16;/h2-5,13,17H,1,6,9H2;/q-1;
InChIKeyFQURUIHPGZVJJR-UHFFFAOYSA-N
XLogP2.84
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
The IUPAC name of 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium (CID 158369037) is 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium.
What is the SMILES notation for 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
The canonical SMILES for 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium is C=C1NC(c2ccc(OCC#N)cc2)=[C-]CC1Cl.[Y].
What is the InChIKey of 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
The InChIKey is FQURUIHPGZVJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN2O.Y/c1-10-13(15)6-7-14(17-10)11-2-4-12(5-3-11)18-9-8-16;/h2-5,13,17H,1,6,9H2;/q-1;.
What are the key properties of 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium has a molecular weight of 348.62 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-6-methylidene-1,3,4,5-tetrahydropyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium is sourced from PubChem (CID 158369037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).