butanenitrile;methanol;zirconium

C7H18NO3Zr- — CID 139936681

IUPACbutanenitrile;methanol;zirconium
SMILESCO.CO.CO.[CH2-]CCC#N.[Zr]
InChIInChI=1S/C4H6N.3CH4O.Zr/c1-2-3-4-5;3*1-2;/h1-3H2;3*2H,1H3;/q-1;;;;
InChIKeyJVSSVGCERCXCSZ-UHFFFAOYSA-N
MW255.45 g/mol
LogP-0.05
Rot. Bonds1

About butanenitrile;methanol;zirconium

butanenitrile;methanol;zirconium (PubChem CID 139936681) has the molecular formula C7H18NO3Zr- and a molecular weight of 255.45 g/mol. Its IUPAC name is butanenitrile;methanol;zirconium.

Molecular Properties

Compound Namebutanenitrile;methanol;zirconium
PubChem CID139936681
Molecular FormulaC7H18NO3Zr-
Molecular Weight255.45 g/mol
Exact Mass254.03
IUPAC Namebutanenitrile;methanol;zirconium
SMILESCO.CO.CO.[CH2-]CCC#N.[Zr]
InChIInChI=1S/C4H6N.3CH4O.Zr/c1-2-3-4-5;3*1-2;/h1-3H2;3*2H,1H3;/q-1;;;;
InChIKeyJVSSVGCERCXCSZ-UHFFFAOYSA-N
XLogP-0.05
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanenitrile;methanol;zirconium?
The IUPAC name of butanenitrile;methanol;zirconium (CID 139936681) is butanenitrile;methanol;zirconium.
What is the SMILES notation for butanenitrile;methanol;zirconium?
The canonical SMILES for butanenitrile;methanol;zirconium is CO.CO.CO.[CH2-]CCC#N.[Zr].
What is the InChIKey of butanenitrile;methanol;zirconium?
The InChIKey is JVSSVGCERCXCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N.3CH4O.Zr/c1-2-3-4-5;3*1-2;/h1-3H2;3*2H,1H3;/q-1;;;;.
What are the key properties of butanenitrile;methanol;zirconium?
butanenitrile;methanol;zirconium has a molecular weight of 255.45 g/mol, XLogP of -0.05, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanenitrile;methanol;zirconium is sourced from PubChem (CID 139936681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).