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

C13H19N — CID 174444514

IUPACbuta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC(=C)C.C=CC=C
InChIInChI=1S/C5H8.C4H5N.C4H6/c1-4-5(2)3;1-4(2)3-5;1-3-4-2/h4H,1-2H2,3H3;1H2,2H3;3-4H,1-2H2
InChIKeyCULQPYNFIWWSKW-UHFFFAOYSA-N
MW189.30 g/mol
LogP4.19
Rot. Bonds2

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

buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile (PubChem CID 174444514) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile.

Molecular Properties

Compound Namebuta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
PubChem CID174444514
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Namebuta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC(=C)C.C=CC=C
InChIInChI=1S/C5H8.C4H5N.C4H6/c1-4-5(2)3;1-4(2)3-5;1-3-4-2/h4H,1-2H2,3H3;1H2,2H3;3-4H,1-2H2
InChIKeyCULQPYNFIWWSKW-UHFFFAOYSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 54.19
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 buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile?
The IUPAC name of buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile (CID 174444514) is buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile.
What is the SMILES notation for buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile?
The canonical SMILES for buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile is C=C(C)C#N.C=CC(=C)C.C=CC=C.
What is the InChIKey of buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile?
The InChIKey is CULQPYNFIWWSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C4H5N.C4H6/c1-4-5(2)3;1-4(2)3-5;1-3-4-2/h4H,1-2H2,3H3;1H2,2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile?
buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile has a molecular weight of 189.30 g/mol, XLogP of 4.19, 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-methylbuta-1,3-diene;2-methylprop-2-enenitrile is sourced from PubChem (CID 174444514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).