benzene;but-3-enenitrile

C10H11N — CID 174828108

IUPACbenzene;but-3-enenitrile
SMILESC=CCC#N.c1ccccc1
InChIInChI=1S/C6H6.C4H5N/c1-2-4-6-5-3-1;1-2-3-4-5/h1-6H;2H,1,3H2
InChIKeyCXFNLLXMQIFJIV-UHFFFAOYSA-N
MW145.20 g/mol
LogP2.77
Rot. Bonds1

About benzene;but-3-enenitrile

benzene;but-3-enenitrile (PubChem CID 174828108) has the molecular formula C10H11N and a molecular weight of 145.20 g/mol. Its IUPAC name is benzene;but-3-enenitrile.

Molecular Properties

Compound Namebenzene;but-3-enenitrile
PubChem CID174828108
Molecular FormulaC10H11N
Molecular Weight145.20 g/mol
Exact Mass145.09
IUPAC Namebenzene;but-3-enenitrile
SMILESC=CCC#N.c1ccccc1
InChIInChI=1S/C6H6.C4H5N/c1-2-4-6-5-3-1;1-2-3-4-5/h1-6H;2H,1,3H2
InChIKeyCXFNLLXMQIFJIV-UHFFFAOYSA-N
XLogP2.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;but-3-enenitrile?
The IUPAC name of benzene;but-3-enenitrile (CID 174828108) is benzene;but-3-enenitrile.
What is the SMILES notation for benzene;but-3-enenitrile?
The canonical SMILES for benzene;but-3-enenitrile is C=CCC#N.c1ccccc1.
What is the InChIKey of benzene;but-3-enenitrile?
The InChIKey is CXFNLLXMQIFJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H5N/c1-2-4-6-5-3-1;1-2-3-4-5/h1-6H;2H,1,3H2.
What are the key properties of benzene;but-3-enenitrile?
benzene;but-3-enenitrile has a molecular weight of 145.20 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;but-3-enenitrile is sourced from PubChem (CID 174828108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).