2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium

C12H13N2O3Y- — CID 59226921

IUPAC2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium
SMILESCOc1[c-]cc(CNC(=O)CC#N)cc1OC.[Y]
InChIInChI=1S/C12H13N2O3.Y/c1-16-10-4-3-9(7-11(10)17-2)8-14-12(15)5-6-13;/h3,7H,5,8H2,1-2H3,(H,14,15);/q-1;
InChIKeyQGTITAQBYIFFIQ-UHFFFAOYSA-N
MW322.15 g/mol
LogP1.03
Rot. Bonds5

About 2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium

2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium (PubChem CID 59226921) has the molecular formula C12H13N2O3Y- and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium.

Molecular Properties

Compound Name2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium
PubChem CID59226921
Molecular FormulaC12H13N2O3Y-
Molecular Weight322.15 g/mol
Exact Mass322.00
IUPAC Name2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium
SMILESCOc1[c-]cc(CNC(=O)CC#N)cc1OC.[Y]
InChIInChI=1S/C12H13N2O3.Y/c1-16-10-4-3-9(7-11(10)17-2)8-14-12(15)5-6-13;/h3,7H,5,8H2,1-2H3,(H,14,15);/q-1;
InChIKeyQGTITAQBYIFFIQ-UHFFFAOYSA-N
XLogP1.03
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium?
The IUPAC name of 2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium (CID 59226921) is 2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium.
What is the SMILES notation for 2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium?
The canonical SMILES for 2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium is COc1[c-]cc(CNC(=O)CC#N)cc1OC.[Y].
What is the InChIKey of 2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium?
The InChIKey is QGTITAQBYIFFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O3.Y/c1-16-10-4-3-9(7-11(10)17-2)8-14-12(15)5-6-13;/h3,7H,5,8H2,1-2H3,(H,14,15);/q-1;.
What are the key properties of 2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium?
2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium has a molecular weight of 322.15 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3,4-dimethoxybenzene-5-id-1-yl)methyl]acetamide;yttrium is sourced from PubChem (CID 59226921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).