acetonitrile;butanal

C6H11NO — CID 159050203

IUPACacetonitrile;butanal
SMILESCC#N.CCCC=O
InChIInChI=1S/C4H8O.C2H3N/c1-2-3-4-5;1-2-3/h4H,2-3H2,1H3;1H3
InChIKeyJXDZSEUDHVTGSK-UHFFFAOYSA-N
MW113.16 g/mol
LogP1.52
Rot. Bonds2

About acetonitrile;butanal

acetonitrile;butanal (PubChem CID 159050203) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is acetonitrile;butanal.

Molecular Properties

Compound Nameacetonitrile;butanal
PubChem CID159050203
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Nameacetonitrile;butanal
SMILESCC#N.CCCC=O
InChIInChI=1S/C4H8O.C2H3N/c1-2-3-4-5;1-2-3/h4H,2-3H2,1H3;1H3
InChIKeyJXDZSEUDHVTGSK-UHFFFAOYSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.52
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;butanal?
The IUPAC name of acetonitrile;butanal (CID 159050203) is acetonitrile;butanal.
What is the SMILES notation for acetonitrile;butanal?
The canonical SMILES for acetonitrile;butanal is CC#N.CCCC=O.
What is the InChIKey of acetonitrile;butanal?
The InChIKey is JXDZSEUDHVTGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C2H3N/c1-2-3-4-5;1-2-3/h4H,2-3H2,1H3;1H3.
What are the key properties of acetonitrile;butanal?
acetonitrile;butanal has a molecular weight of 113.16 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;butanal is sourced from PubChem (CID 159050203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).