butan-2-ylidene(2-nitroethylidene)thorium

C6H10NO2Th- — CID 163673114

IUPACbutan-2-ylidene(2-nitroethylidene)thorium
SMILESC[CH-]C(C)=[Th]=CC[N+](=O)[O-]
InChIInChI=1S/C4H7.C2H3NO2.Th/c1-3-4-2;1-2-3(4)5;/h3H,1-2H3;1H,2H2;/q-1;;
InChIKeyMZOOFWNEMVRGIE-UHFFFAOYSA-N
MW360.19 g/mol
LogP0.57
Rot. Bonds3

About butan-2-ylidene(2-nitroethylidene)thorium

butan-2-ylidene(2-nitroethylidene)thorium (PubChem CID 163673114) has the molecular formula C6H10NO2Th- and a molecular weight of 360.19 g/mol. Its IUPAC name is butan-2-ylidene(2-nitroethylidene)thorium.

Molecular Properties

Compound Namebutan-2-ylidene(2-nitroethylidene)thorium
PubChem CID163673114
Molecular FormulaC6H10NO2Th-
Molecular Weight360.19 g/mol
Exact Mass360.11
IUPAC Namebutan-2-ylidene(2-nitroethylidene)thorium
SMILESC[CH-]C(C)=[Th]=CC[N+](=O)[O-]
InChIInChI=1S/C4H7.C2H3NO2.Th/c1-3-4-2;1-2-3(4)5;/h3H,1-2H3;1H,2H2;/q-1;;
InChIKeyMZOOFWNEMVRGIE-UHFFFAOYSA-N
XLogP0.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylidene(2-nitroethylidene)thorium?
The IUPAC name of butan-2-ylidene(2-nitroethylidene)thorium (CID 163673114) is butan-2-ylidene(2-nitroethylidene)thorium.
What is the SMILES notation for butan-2-ylidene(2-nitroethylidene)thorium?
The canonical SMILES for butan-2-ylidene(2-nitroethylidene)thorium is C[CH-]C(C)=[Th]=CC[N+](=O)[O-].
What is the InChIKey of butan-2-ylidene(2-nitroethylidene)thorium?
The InChIKey is MZOOFWNEMVRGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7.C2H3NO2.Th/c1-3-4-2;1-2-3(4)5;/h3H,1-2H3;1H,2H2;/q-1;;.
What are the key properties of butan-2-ylidene(2-nitroethylidene)thorium?
butan-2-ylidene(2-nitroethylidene)thorium has a molecular weight of 360.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylidene(2-nitroethylidene)thorium is sourced from PubChem (CID 163673114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).