[(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten

C14H16NO2W- — CID 23383744

IUPAC[(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten
SMILES[H]/[C-]=C(C)/C(CN(C)c1c(C)c(=O)c1=O)=C(/C)C=[W]
InChIInChI=1S/C14H16NO2.W/c1-8(2)11(9(3)4)7-15(6)12-10(5)13(16)14(12)17;/h1,3H,7H2,2,4-6H3;/q-1;/b11-8+;
InChIKeySBWDSHPMQHFWDI-YGCVIUNWSA-N
MW414.13 g/mol
LogP1.07
Rot. Bonds5

About [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten

[(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten (PubChem CID 23383744) has the molecular formula C14H16NO2W- and a molecular weight of 414.13 g/mol. Its IUPAC name is [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten.

Molecular Properties

Compound Name[(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten
PubChem CID23383744
Molecular FormulaC14H16NO2W-
Molecular Weight414.13 g/mol
Exact Mass414.07
IUPAC Name[(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten
SMILES[H]/[C-]=C(C)/C(CN(C)c1c(C)c(=O)c1=O)=C(/C)C=[W]
InChIInChI=1S/C14H16NO2.W/c1-8(2)11(9(3)4)7-15(6)12-10(5)13(16)14(12)17;/h1,3H,7H2,2,4-6H3;/q-1;/b11-8+;
InChIKeySBWDSHPMQHFWDI-YGCVIUNWSA-N
XLogP1.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.13
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten?
The IUPAC name of [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten (CID 23383744) is [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten.
What is the SMILES notation for [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten?
The canonical SMILES for [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten is [H]/[C-]=C(C)/C(CN(C)c1c(C)c(=O)c1=O)=C(/C)C=[W].
What is the InChIKey of [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten?
The InChIKey is SBWDSHPMQHFWDI-YGCVIUNWSA-N. The full InChI is InChI=1S/C14H16NO2.W/c1-8(2)11(9(3)4)7-15(6)12-10(5)13(16)14(12)17;/h1,3H,7H2,2,4-6H3;/q-1;/b11-8+;.
What are the key properties of [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten?
[(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten has a molecular weight of 414.13 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten is sourced from PubChem (CID 23383744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).