(2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten

C11H21N3O4SW2-2 — CID 167569594

IUPAC(2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten
SMILESC/C=C(/C)C([NH-])=O.CC(C[N+](=O)[O-])C(C)C([NH-])=O.S.[W].[W]
InChIInChI=1S/C6H12N2O3.C5H9NO.H2S.2W/c1-4(3-8(10)11)5(2)6(7)9;1-3-4(2)5(6)7;;;/h4-5H,3H2,1-2H3,(H2,7,9);3H,1-2H3,(H2,6,7);1H2;;/p-2/b;4-3-;;;
InChIKeyHEYLXUPVWROETI-BXRJXUPASA-L
MW659.05 g/mol
LogP2.75
Rot. Bonds5

About (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten

(2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten (PubChem CID 167569594) has the molecular formula C11H21N3O4SW2-2 and a molecular weight of 659.05 g/mol. Its IUPAC name is (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten.

Molecular Properties

Compound Name(2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten
PubChem CID167569594
Molecular FormulaC11H21N3O4SW2-2
Molecular Weight659.05 g/mol
Exact Mass659.03
IUPAC Name(2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten
SMILESC/C=C(/C)C([NH-])=O.CC(C[N+](=O)[O-])C(C)C([NH-])=O.S.[W].[W]
InChIInChI=1S/C6H12N2O3.C5H9NO.H2S.2W/c1-4(3-8(10)11)5(2)6(7)9;1-3-4(2)5(6)7;;;/h4-5H,3H2,1-2H3,(H2,7,9);3H,1-2H3,(H2,6,7);1H2;;/p-2/b;4-3-;;;
InChIKeyHEYLXUPVWROETI-BXRJXUPASA-L
XLogP2.75
TPSA124.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.05
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten?
The IUPAC name of (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten (CID 167569594) is (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten.
What is the SMILES notation for (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten?
The canonical SMILES for (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten is C/C=C(/C)C([NH-])=O.CC(C[N+](=O)[O-])C(C)C([NH-])=O.S.[W].[W].
What is the InChIKey of (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten?
The InChIKey is HEYLXUPVWROETI-BXRJXUPASA-L. The full InChI is InChI=1S/C6H12N2O3.C5H9NO.H2S.2W/c1-4(3-8(10)11)5(2)6(7)9;1-3-4(2)5(6)7;;;/h4-5H,3H2,1-2H3,(H2,7,9);3H,1-2H3,(H2,6,7);1H2;;/p-2/b;4-3-;;;.
What are the key properties of (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten?
(2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten has a molecular weight of 659.05 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten is sourced from PubChem (CID 167569594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).