1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)

C12H22NO2Ru+ — CID 169317249

IUPAC1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)
SMILESC[C-](C)C.[C-]#[N+]CCC(C)C.[CH-]=O.[CH-]=O.[Ru+4]
InChIInChI=1S/C6H11N.C4H9.2CHO.Ru/c1-6(2)4-5-7-3;1-4(2)3;2*1-2;/h6H,4-5H2,1-2H3;1-3H3;2*1H;/q;3*-1;+4
InChIKeyQKIAMKATGWEHMF-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.02
Rot. Bonds2

About 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)

1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+) (PubChem CID 169317249) has the molecular formula C12H22NO2Ru+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+).

Molecular Properties

Compound Name1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)
PubChem CID169317249
Molecular FormulaC12H22NO2Ru+
Molecular Weight313.38 g/mol
Exact Mass314.07
IUPAC Name1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)
SMILESC[C-](C)C.[C-]#[N+]CCC(C)C.[CH-]=O.[CH-]=O.[Ru+4]
InChIInChI=1S/C6H11N.C4H9.2CHO.Ru/c1-6(2)4-5-7-3;1-4(2)3;2*1-2;/h6H,4-5H2,1-2H3;1-3H3;2*1H;/q;3*-1;+4
InChIKeyQKIAMKATGWEHMF-UHFFFAOYSA-N
XLogP3.02
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)?
The IUPAC name of 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+) (CID 169317249) is 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+).
What is the SMILES notation for 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)?
The canonical SMILES for 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+) is C[C-](C)C.[C-]#[N+]CCC(C)C.[CH-]=O.[CH-]=O.[Ru+4].
What is the InChIKey of 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)?
The InChIKey is QKIAMKATGWEHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C4H9.2CHO.Ru/c1-6(2)4-5-7-3;1-4(2)3;2*1-2;/h6H,4-5H2,1-2H3;1-3H3;2*1H;/q;3*-1;+4.
What are the key properties of 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)?
1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+) has a molecular weight of 313.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+) is sourced from PubChem (CID 169317249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).