[(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten

C13H12NO2W- — CID 59885684

IUPAC[(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten
SMILES[H]/[C-]=C(C=Cc1c(N(C)C)c(=O)c1=O)/C=C\C=[W]
InChIInChI=1S/C13H12NO2.W/c1-5-6-9(2)7-8-10-11(14(3)4)13(16)12(10)15;/h1-2,5-8H,3-4H3;/q-1;/b6-5-,8-7?;
InChIKeyREBWUJAFUKEWHU-RDXPGZEDSA-N
MW398.08 g/mol
LogP0.63
Rot. Bonds5

About [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten

[(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten (PubChem CID 59885684) has the molecular formula C13H12NO2W- and a molecular weight of 398.08 g/mol. Its IUPAC name is [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten.

Molecular Properties

Compound Name[(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten
PubChem CID59885684
Molecular FormulaC13H12NO2W-
Molecular Weight398.08 g/mol
Exact Mass398.04
IUPAC Name[(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten
SMILES[H]/[C-]=C(C=Cc1c(N(C)C)c(=O)c1=O)/C=C\C=[W]
InChIInChI=1S/C13H12NO2.W/c1-5-6-9(2)7-8-10-11(14(3)4)13(16)12(10)15;/h1-2,5-8H,3-4H3;/q-1;/b6-5-,8-7?;
InChIKeyREBWUJAFUKEWHU-RDXPGZEDSA-N
XLogP0.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.08
LogP ≤ 50.63
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 [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten?
The IUPAC name of [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten (CID 59885684) is [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten.
What is the SMILES notation for [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten?
The canonical SMILES for [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten is [H]/[C-]=C(C=Cc1c(N(C)C)c(=O)c1=O)/C=C\C=[W].
What is the InChIKey of [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten?
The InChIKey is REBWUJAFUKEWHU-RDXPGZEDSA-N. The full InChI is InChI=1S/C13H12NO2.W/c1-5-6-9(2)7-8-10-11(14(3)4)13(16)12(10)15;/h1-2,5-8H,3-4H3;/q-1;/b6-5-,8-7?;.
What are the key properties of [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten?
[(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten has a molecular weight of 398.08 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-6-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-4-methanidylidenehexa-2,5-dienylidene]tungsten is sourced from PubChem (CID 59885684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).