buta-1,3-diene;2-methylbut-3-enenitrile

C9H13N — CID 160597489

IUPACbuta-1,3-diene;2-methylbut-3-enenitrile
SMILESC=CC(C)C#N.C=CC=C
InChIInChI=1S/C5H7N.C4H6/c1-3-5(2)4-6;1-3-4-2/h3,5H,1H2,2H3;3-4H,1-2H2
InChIKeyRDVDUEGCMHJHQH-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.69
Rot. Bonds2

About buta-1,3-diene;2-methylbut-3-enenitrile

buta-1,3-diene;2-methylbut-3-enenitrile (PubChem CID 160597489) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is buta-1,3-diene;2-methylbut-3-enenitrile.

Molecular Properties

Compound Namebuta-1,3-diene;2-methylbut-3-enenitrile
PubChem CID160597489
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Namebuta-1,3-diene;2-methylbut-3-enenitrile
SMILESC=CC(C)C#N.C=CC=C
InChIInChI=1S/C5H7N.C4H6/c1-3-5(2)4-6;1-3-4-2/h3,5H,1H2,2H3;3-4H,1-2H2
InChIKeyRDVDUEGCMHJHQH-UHFFFAOYSA-N
XLogP2.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-methylbut-3-enenitrile?
The IUPAC name of buta-1,3-diene;2-methylbut-3-enenitrile (CID 160597489) is buta-1,3-diene;2-methylbut-3-enenitrile.
What is the SMILES notation for buta-1,3-diene;2-methylbut-3-enenitrile?
The canonical SMILES for buta-1,3-diene;2-methylbut-3-enenitrile is C=CC(C)C#N.C=CC=C.
What is the InChIKey of buta-1,3-diene;2-methylbut-3-enenitrile?
The InChIKey is RDVDUEGCMHJHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.C4H6/c1-3-5(2)4-6;1-3-4-2/h3,5H,1H2,2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-methylbut-3-enenitrile?
buta-1,3-diene;2-methylbut-3-enenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-methylbut-3-enenitrile is sourced from PubChem (CID 160597489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).