butanenitrile;(E)-but-1-en-1-ol

C8H15NO — CID 22002698

IUPACbutanenitrile;(E)-but-1-en-1-ol
SMILESCC/C=C/O.CCCC#N
InChIInChI=1S/C4H7N.C4H8O/c2*1-2-3-4-5/h2-3H2,1H3;3-5H,2H2,1H3/b;4-3+
InChIKeyBZNPMCUCLWIQNO-SCBDLNNBSA-N
MW141.21 g/mol
LogP2.78
Rot. Bonds2

About butanenitrile;(E)-but-1-en-1-ol

butanenitrile;(E)-but-1-en-1-ol (PubChem CID 22002698) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is butanenitrile;(E)-but-1-en-1-ol.

Molecular Properties

Compound Namebutanenitrile;(E)-but-1-en-1-ol
PubChem CID22002698
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Namebutanenitrile;(E)-but-1-en-1-ol
SMILESCC/C=C/O.CCCC#N
InChIInChI=1S/C4H7N.C4H8O/c2*1-2-3-4-5/h2-3H2,1H3;3-5H,2H2,1H3/b;4-3+
InChIKeyBZNPMCUCLWIQNO-SCBDLNNBSA-N
XLogP2.78
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanenitrile;(E)-but-1-en-1-ol?
The IUPAC name of butanenitrile;(E)-but-1-en-1-ol (CID 22002698) is butanenitrile;(E)-but-1-en-1-ol.
What is the SMILES notation for butanenitrile;(E)-but-1-en-1-ol?
The canonical SMILES for butanenitrile;(E)-but-1-en-1-ol is CC/C=C/O.CCCC#N.
What is the InChIKey of butanenitrile;(E)-but-1-en-1-ol?
The InChIKey is BZNPMCUCLWIQNO-SCBDLNNBSA-N. The full InChI is InChI=1S/C4H7N.C4H8O/c2*1-2-3-4-5/h2-3H2,1H3;3-5H,2H2,1H3/b;4-3+.
What are the key properties of butanenitrile;(E)-but-1-en-1-ol?
butanenitrile;(E)-but-1-en-1-ol has a molecular weight of 141.21 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanenitrile;(E)-but-1-en-1-ol is sourced from PubChem (CID 22002698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).