acetonitrile;2-methylpropanal

C6H11NO — CID 174939859

IUPACacetonitrile;2-methylpropanal
SMILESCC#N.CC(C)C=O
InChIInChI=1S/C4H8O.C2H3N/c1-4(2)3-5;1-2-3/h3-4H,1-2H3;1H3
InChIKeyHSTHJUGWFHJSBQ-UHFFFAOYSA-N
MW113.16 g/mol
LogP1.37
Rot. Bonds1

About acetonitrile;2-methylpropanal

acetonitrile;2-methylpropanal (PubChem CID 174939859) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is acetonitrile;2-methylpropanal.

Molecular Properties

Compound Nameacetonitrile;2-methylpropanal
PubChem CID174939859
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Nameacetonitrile;2-methylpropanal
SMILESCC#N.CC(C)C=O
InChIInChI=1S/C4H8O.C2H3N/c1-4(2)3-5;1-2-3/h3-4H,1-2H3;1H3
InChIKeyHSTHJUGWFHJSBQ-UHFFFAOYSA-N
XLogP1.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-methylpropanal?
The IUPAC name of acetonitrile;2-methylpropanal (CID 174939859) is acetonitrile;2-methylpropanal.
What is the SMILES notation for acetonitrile;2-methylpropanal?
The canonical SMILES for acetonitrile;2-methylpropanal is CC#N.CC(C)C=O.
What is the InChIKey of acetonitrile;2-methylpropanal?
The InChIKey is HSTHJUGWFHJSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C2H3N/c1-4(2)3-5;1-2-3/h3-4H,1-2H3;1H3.
What are the key properties of acetonitrile;2-methylpropanal?
acetonitrile;2-methylpropanal has a molecular weight of 113.16 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-methylpropanal is sourced from PubChem (CID 174939859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).