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

C8H11N — CID 22034628

IUPACbuta-1,3-diene;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC=C
InChIInChI=1S/C4H5N.C4H6/c1-4(2)3-5;1-3-4-2/h1H2,2H3;3-4H,1-2H2
InChIKeySCUWTOMKAPTAND-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.44
Rot. Bonds1

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

buta-1,3-diene;2-methylprop-2-enenitrile (PubChem CID 22034628) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is buta-1,3-diene;2-methylprop-2-enenitrile.

Molecular Properties

Compound Namebuta-1,3-diene;2-methylprop-2-enenitrile
PubChem CID22034628
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Namebuta-1,3-diene;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC=C
InChIInChI=1S/C4H5N.C4H6/c1-4(2)3-5;1-3-4-2/h1H2,2H3;3-4H,1-2H2
InChIKeySCUWTOMKAPTAND-UHFFFAOYSA-N
XLogP2.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.44
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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Related Compounds

Isoprene acrylonitrile
CID 168239
Acrylonitrile/butadiene isoprene
CID 168309
2-Methylprop-1-ene;prop-2-enenitrile
CID 18428818
Acrylonitrile methacrylonitrile
CID 18690484
(2E)-2-methylpenta-2,4-dienenitrile
CID 134981866
(2Z)-2-methylpenta-2,4-dienenitrile
CID 134995317
(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienenitrile
CID 141830486
2-[(2E,4E)-hexa-2,4-dienylidene]propanedinitrile
CID 14869778
2-Methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 18705378
(E)-but-2-enenitrile;2-methylprop-2-enenitrile
CID 19418407
Buta-1,3-diene;2-methylidenebut-3-enenitrile
CID 21987695
(2Z,4E)-2-methylhepta-2,4,6-trienenitrile
CID 22169309

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-methylprop-2-enenitrile?
The IUPAC name of buta-1,3-diene;2-methylprop-2-enenitrile (CID 22034628) is buta-1,3-diene;2-methylprop-2-enenitrile.
What is the SMILES notation for buta-1,3-diene;2-methylprop-2-enenitrile?
The canonical SMILES for buta-1,3-diene;2-methylprop-2-enenitrile is C=C(C)C#N.C=CC=C.
What is the InChIKey of buta-1,3-diene;2-methylprop-2-enenitrile?
The InChIKey is SCUWTOMKAPTAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.C4H6/c1-4(2)3-5;1-3-4-2/h1H2,2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-methylprop-2-enenitrile?
buta-1,3-diene;2-methylprop-2-enenitrile has a molecular weight of 121.18 g/mol, XLogP of 2.44, 1 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-methylprop-2-enenitrile is sourced from PubChem (CID 22034628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).