1H-imidazole;2-methylbuta-1,3-diene

C8H12N2 — CID 175599889

IUPAC1H-imidazole;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.c1c[nH]cn1
InChIInChI=1S/C5H8.C3H4N2/c1-4-5(2)3;1-2-5-3-4-1/h4H,1-2H2,3H3;1-3H,(H,4,5)
InChIKeyOJMQERUBYLACNR-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.16
Rot. Bonds1

About 1H-imidazole;2-methylbuta-1,3-diene

1H-imidazole;2-methylbuta-1,3-diene (PubChem CID 175599889) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 1H-imidazole;2-methylbuta-1,3-diene.

Molecular Properties

Compound Name1H-imidazole;2-methylbuta-1,3-diene
PubChem CID175599889
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name1H-imidazole;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.c1c[nH]cn1
InChIInChI=1S/C5H8.C3H4N2/c1-4-5(2)3;1-2-5-3-4-1/h4H,1-2H2,3H3;1-3H,(H,4,5)
InChIKeyOJMQERUBYLACNR-UHFFFAOYSA-N
XLogP2.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;2-methylbuta-1,3-diene?
The IUPAC name of 1H-imidazole;2-methylbuta-1,3-diene (CID 175599889) is 1H-imidazole;2-methylbuta-1,3-diene.
What is the SMILES notation for 1H-imidazole;2-methylbuta-1,3-diene?
The canonical SMILES for 1H-imidazole;2-methylbuta-1,3-diene is C=CC(=C)C.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;2-methylbuta-1,3-diene?
The InChIKey is OJMQERUBYLACNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C3H4N2/c1-4-5(2)3;1-2-5-3-4-1/h4H,1-2H2,3H3;1-3H,(H,4,5).
What are the key properties of 1H-imidazole;2-methylbuta-1,3-diene?
1H-imidazole;2-methylbuta-1,3-diene has a molecular weight of 136.20 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;2-methylbuta-1,3-diene is sourced from PubChem (CID 175599889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).