formonitrile;2-methylbuta-1,3-diene

C6H9N — CID 159945395

IUPACformonitrile;2-methylbuta-1,3-diene
SMILESC#N.C=CC(=C)C
InChIInChI=1S/C5H8.CHN/c1-4-5(2)3;1-2/h4H,1-2H2,3H3;1H
InChIKeyOBKLJFLBOQFDCI-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.89
Rot. Bonds1

About formonitrile;2-methylbuta-1,3-diene

formonitrile;2-methylbuta-1,3-diene (PubChem CID 159945395) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is formonitrile;2-methylbuta-1,3-diene.

Molecular Properties

Compound Nameformonitrile;2-methylbuta-1,3-diene
PubChem CID159945395
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Nameformonitrile;2-methylbuta-1,3-diene
SMILESC#N.C=CC(=C)C
InChIInChI=1S/C5H8.CHN/c1-4-5(2)3;1-2/h4H,1-2H2,3H3;1H
InChIKeyOBKLJFLBOQFDCI-UHFFFAOYSA-N
XLogP1.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(buta-1,3-diene);2-methylbuta-1,3-diene
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methoxymethane;2-methylbuta-1,3-diene
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2-methylbuta-1,3-diene;2-methylpropane
CID 19064095
acetic acid;2-methylbuta-1,3-diene
CID 162329319
buta-1,3-diene;2,3-dimethylbuta-1,3-diene;2-methylbuta-1,3-diene
CID 163756056
buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 174444514
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
2-methylbuta-1,3-diene;penta-1,4-diene
CID 22568286
3-fluoro-2-methylprop-1-ene;2-methylbuta-1,3-diene
CID 144585247
2-methylbuta-1,3-diene;pyrazine
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CID 18795140

Frequently Asked Questions

What is the IUPAC name of formonitrile;2-methylbuta-1,3-diene?
The IUPAC name of formonitrile;2-methylbuta-1,3-diene (CID 159945395) is formonitrile;2-methylbuta-1,3-diene.
What is the SMILES notation for formonitrile;2-methylbuta-1,3-diene?
The canonical SMILES for formonitrile;2-methylbuta-1,3-diene is C#N.C=CC(=C)C.
What is the InChIKey of formonitrile;2-methylbuta-1,3-diene?
The InChIKey is OBKLJFLBOQFDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.CHN/c1-4-5(2)3;1-2/h4H,1-2H2,3H3;1H.
What are the key properties of formonitrile;2-methylbuta-1,3-diene?
formonitrile;2-methylbuta-1,3-diene has a molecular weight of 95.14 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;2-methylbuta-1,3-diene is sourced from PubChem (CID 159945395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).