1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione

C14H12N4O2 — CID 170486222

IUPAC1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione
SMILES[N-]=[N+]=NCCC=Cc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H12N4O2/c15-17-16-10-2-1-3-11-4-6-12(7-5-11)18-13(19)8-9-14(18)20/h1,3-9H,2,10H2
InChIKeyLBAUYVVSYZEHRM-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.83
Rot. Bonds5

About 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione

1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione (PubChem CID 170486222) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione
PubChem CID170486222
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione
SMILES[N-]=[N+]=NCCC=Cc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H12N4O2/c15-17-16-10-2-1-3-11-4-6-12(7-5-11)18-13(19)8-9-14(18)20/h1,3-9H,2,10H2
InChIKeyLBAUYVVSYZEHRM-UHFFFAOYSA-N
XLogP2.83
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione
CID 170479284
1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione
CID 170496696
4-[4-(4-azidobut-1-enyl)phenyl]morpholine
CID 170486075
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
1-[4-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486101
tert-butyl 4-(4-azidobut-1-enyl)benzoate
CID 170486181
6-(4-azidobut-1-enyl)-1H-indole-2,3-dione
CID 170486018
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170485469
2-amino-5-(4-azidobut-1-enyl)benzonitrile
CID 170485219
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione (CID 170486222) is 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione is [N-]=[N+]=NCCC=Cc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione?
The InChIKey is LBAUYVVSYZEHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-17-16-10-2-1-3-11-4-6-12(7-5-11)18-13(19)8-9-14(18)20/h1,3-9H,2,10H2.
What are the key properties of 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione?
1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione has a molecular weight of 268.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 170486222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).