2-methylbuta-1,3-diene;2-methylprop-2-enenitrile

C9H13N — CID 18705378

IUPAC2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC(=C)C
InChIInChI=1S/C5H8.C4H5N/c1-4-5(2)3;1-4(2)3-5/h4H,1-2H2,3H3;1H2,2H3
InChIKeyBWWGCYCYDNBYOW-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.83
Rot. Bonds1

About 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile

2-methylbuta-1,3-diene;2-methylprop-2-enenitrile (PubChem CID 18705378) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
PubChem CID18705378
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC(=C)C
InChIInChI=1S/C5H8.C4H5N/c1-4-5(2)3;1-4(2)3-5/h4H,1-2H2,3H3;1H2,2H3
InChIKeyBWWGCYCYDNBYOW-UHFFFAOYSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile?
The IUPAC name of 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile (CID 18705378) is 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile.
What is the SMILES notation for 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile?
The canonical SMILES for 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile is C=C(C)C#N.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile?
The InChIKey is BWWGCYCYDNBYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C4H5N/c1-4-5(2)3;1-4(2)3-5/h4H,1-2H2,3H3;1H2,2H3.
What are the key properties of 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile?
2-methylbuta-1,3-diene;2-methylprop-2-enenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;2-methylprop-2-enenitrile is sourced from PubChem (CID 18705378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).