dimethyl (E)-2-(anilino)but-2-enedioate;yttrium

C12H12NO4Y- — CID 59896951

IUPACdimethyl (E)-2-(anilino)but-2-enedioate;yttrium
SMILESCOC(=O)/C=C(/Nc1cc[c-]cc1)C(=O)OC.[Y]
InChIInChI=1S/C12H12NO4.Y/c1-16-11(14)8-10(12(15)17-2)13-9-6-4-3-5-7-9;/h4-8,13H,1-2H3;/q-1;/b10-8+;
InChIKeyZHSBFDZXQBXYKW-VRTOBVRTSA-N
MW323.14 g/mol
LogP1.13
Rot. Bonds4

About dimethyl (E)-2-(anilino)but-2-enedioate;yttrium

dimethyl (E)-2-(anilino)but-2-enedioate;yttrium (PubChem CID 59896951) has the molecular formula C12H12NO4Y- and a molecular weight of 323.14 g/mol. Its IUPAC name is dimethyl (E)-2-(anilino)but-2-enedioate;yttrium.

Molecular Properties

Compound Namedimethyl (E)-2-(anilino)but-2-enedioate;yttrium
PubChem CID59896951
Molecular FormulaC12H12NO4Y-
Molecular Weight323.14 g/mol
Exact Mass322.98
IUPAC Namedimethyl (E)-2-(anilino)but-2-enedioate;yttrium
SMILESCOC(=O)/C=C(/Nc1cc[c-]cc1)C(=O)OC.[Y]
InChIInChI=1S/C12H12NO4.Y/c1-16-11(14)8-10(12(15)17-2)13-9-6-4-3-5-7-9;/h4-8,13H,1-2H3;/q-1;/b10-8+;
InChIKeyZHSBFDZXQBXYKW-VRTOBVRTSA-N
XLogP1.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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3-Methylbut-2-enyl 6-oxo-1,6-dihydropyridine-2-carboxylate
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CID 44445202
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Gxvdqffjwmpmek-vqhvlokhsa-
CID 23271129
methyl (2Z)-2-acetamidopenta-2,4-dienoate
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CID 67246470

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(anilino)but-2-enedioate;yttrium?
The IUPAC name of dimethyl (E)-2-(anilino)but-2-enedioate;yttrium (CID 59896951) is dimethyl (E)-2-(anilino)but-2-enedioate;yttrium.
What is the SMILES notation for dimethyl (E)-2-(anilino)but-2-enedioate;yttrium?
The canonical SMILES for dimethyl (E)-2-(anilino)but-2-enedioate;yttrium is COC(=O)/C=C(/Nc1cc[c-]cc1)C(=O)OC.[Y].
What is the InChIKey of dimethyl (E)-2-(anilino)but-2-enedioate;yttrium?
The InChIKey is ZHSBFDZXQBXYKW-VRTOBVRTSA-N. The full InChI is InChI=1S/C12H12NO4.Y/c1-16-11(14)8-10(12(15)17-2)13-9-6-4-3-5-7-9;/h4-8,13H,1-2H3;/q-1;/b10-8+;.
What are the key properties of dimethyl (E)-2-(anilino)but-2-enedioate;yttrium?
dimethyl (E)-2-(anilino)but-2-enedioate;yttrium has a molecular weight of 323.14 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(anilino)but-2-enedioate;yttrium is sourced from PubChem (CID 59896951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).