3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole

C15H12N2 — CID 175623593

IUPAC3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole
SMILESC=CC(=C)c1ccn2c(c1)nc1ccccc12
InChIInChI=1S/C15H12N2/c1-3-11(2)12-8-9-17-14-7-5-4-6-13(14)16-15(17)10-12/h3-10H,1-2H2
InChIKeyZZVSFIJSTCMXHW-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.69
Rot. Bonds2

About 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole

3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole (PubChem CID 175623593) has the molecular formula C15H12N2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole
PubChem CID175623593
Molecular FormulaC15H12N2
Molecular Weight220.27 g/mol
Exact Mass220.10
IUPAC Name3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole
SMILESC=CC(=C)c1ccn2c(c1)nc1ccccc12
InChIInChI=1S/C15H12N2/c1-3-11(2)12-8-9-17-14-7-5-4-6-13(14)16-15(17)10-12/h3-10H,1-2H2
InChIKeyZZVSFIJSTCMXHW-UHFFFAOYSA-N
XLogP3.69
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromopyrido[1,2-a]benzimidazole
CID 132596716
N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine
CID 142743723
3-(4-iodophenyl)pyrido[1,2-a]benzimidazole
CID 122222891
3-(4-methoxyphenyl)pyrido[1,2-a]benzimidazole
CID 67300877
1-buta-1,3-dien-2-yl-3-ethenylbenzene
CID 173466216
3-[(E)-prop-1-enyl]pyrimido[1,6-a]benzimidazole
CID 11413142
phenyl(2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-14-yl)methanone
CID 14572739
2-ethylpyrimido[1,2-a]benzimidazole
CID 86020727
2-fluoropyrido[1,2-a]benzimidazole
CID 125485836
1-buta-1,3-dien-2-ylindazole
CID 174783141
4-buta-1,3-dien-2-ylphenol
CID 88757027
1-pyrimido[1,2-a]benzimidazol-2-ylazetidin-3-ol
CID 58362653

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole?
The IUPAC name of 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole (CID 175623593) is 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole.
What is the SMILES notation for 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole?
The canonical SMILES for 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole is C=CC(=C)c1ccn2c(c1)nc1ccccc12.
What is the InChIKey of 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole?
The InChIKey is ZZVSFIJSTCMXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2/c1-3-11(2)12-8-9-17-14-7-5-4-6-13(14)16-15(17)10-12/h3-10H,1-2H2.
What are the key properties of 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole?
3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole has a molecular weight of 220.27 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-ylpyrido[1,2-a]benzimidazole is sourced from PubChem (CID 175623593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).