4-buta-1,3-dien-2-yl-2-methylindazole

C12H12N2 — CID 123545046

IUPAC4-buta-1,3-dien-2-yl-2-methylindazole
SMILESC=CC(=C)c1cccc2nn(C)cc12
InChIInChI=1S/C12H12N2/c1-4-9(2)10-6-5-7-12-11(10)8-14(3)13-12/h4-8H,1-2H2,3H3
InChIKeyFYTUKDXKZJFNGR-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.77
Rot. Bonds2

About 4-buta-1,3-dien-2-yl-2-methylindazole

4-buta-1,3-dien-2-yl-2-methylindazole (PubChem CID 123545046) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-2-methylindazole.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-2-methylindazole
PubChem CID123545046
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name4-buta-1,3-dien-2-yl-2-methylindazole
SMILESC=CC(=C)c1cccc2nn(C)cc12
InChIInChI=1S/C12H12N2/c1-4-9(2)10-6-5-7-12-11(10)8-14(3)13-12/h4-8H,1-2H2,3H3
InChIKeyFYTUKDXKZJFNGR-UHFFFAOYSA-N
XLogP2.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yl-2-methylindazole?
The IUPAC name of 4-buta-1,3-dien-2-yl-2-methylindazole (CID 123545046) is 4-buta-1,3-dien-2-yl-2-methylindazole.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-2-methylindazole?
The canonical SMILES for 4-buta-1,3-dien-2-yl-2-methylindazole is C=CC(=C)c1cccc2nn(C)cc12.
What is the InChIKey of 4-buta-1,3-dien-2-yl-2-methylindazole?
The InChIKey is FYTUKDXKZJFNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-4-9(2)10-6-5-7-12-11(10)8-14(3)13-12/h4-8H,1-2H2,3H3.
What are the key properties of 4-buta-1,3-dien-2-yl-2-methylindazole?
4-buta-1,3-dien-2-yl-2-methylindazole has a molecular weight of 184.24 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-2-methylindazole is sourced from PubChem (CID 123545046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).