2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium

C15H13F2N2O2Y- — CID 153451370

IUPAC2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium
SMILESCCN1C(=O)CC[C-]=C1c1c(F)cc(OCC#N)cc1F.[Y]
InChIInChI=1S/C15H13F2N2O2.Y/c1-2-19-13(4-3-5-14(19)20)15-11(16)8-10(9-12(15)17)21-7-6-18;/h8-9H,2-3,5,7H2,1H3;/q-1;
InChIKeyPGKIBEJLNXNCIK-UHFFFAOYSA-N
MW380.18 g/mol
LogP2.65
Rot. Bonds4

About 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium

2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium (PubChem CID 153451370) has the molecular formula C15H13F2N2O2Y- and a molecular weight of 380.18 g/mol. Its IUPAC name is 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium.

Molecular Properties

Compound Name2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium
PubChem CID153451370
Molecular FormulaC15H13F2N2O2Y-
Molecular Weight380.18 g/mol
Exact Mass380.00
IUPAC Name2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium
SMILESCCN1C(=O)CC[C-]=C1c1c(F)cc(OCC#N)cc1F.[Y]
InChIInChI=1S/C15H13F2N2O2.Y/c1-2-19-13(4-3-5-14(19)20)15-11(16)8-10(9-12(15)17)21-7-6-18;/h8-9H,2-3,5,7H2,1H3;/q-1;
InChIKeyPGKIBEJLNXNCIK-UHFFFAOYSA-N
XLogP2.65
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium?
The IUPAC name of 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium (CID 153451370) is 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium.
What is the SMILES notation for 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium?
The canonical SMILES for 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium is CCN1C(=O)CC[C-]=C1c1c(F)cc(OCC#N)cc1F.[Y].
What is the InChIKey of 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium?
The InChIKey is PGKIBEJLNXNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N2O2.Y/c1-2-19-13(4-3-5-14(19)20)15-11(16)8-10(9-12(15)17)21-7-6-18;/h8-9H,2-3,5,7H2,1H3;/q-1;.
What are the key properties of 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium?
2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium has a molecular weight of 380.18 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium is sourced from PubChem (CID 153451370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).