6-(4-azidobut-1-enyl)-1H-indole-2,3-dione

C12H10N4O2 — CID 170486018

IUPAC6-(4-azidobut-1-enyl)-1H-indole-2,3-dione
SMILES[N-]=[N+]=NCCC=Cc1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C12H10N4O2/c13-16-14-6-2-1-3-8-4-5-9-10(7-8)15-12(18)11(9)17/h1,3-5,7H,2,6H2,(H,15,17,18)
InChIKeyKTQIWTIJJVSQSF-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.54
Rot. Bonds4

About 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione

6-(4-azidobut-1-enyl)-1H-indole-2,3-dione (PubChem CID 170486018) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-(4-azidobut-1-enyl)-1H-indole-2,3-dione
PubChem CID170486018
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name6-(4-azidobut-1-enyl)-1H-indole-2,3-dione
SMILES[N-]=[N+]=NCCC=Cc1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C12H10N4O2/c13-16-14-6-2-1-3-8-4-5-9-10(7-8)15-12(18)11(9)17/h1,3-5,7H,2,6H2,(H,15,17,18)
InChIKeyKTQIWTIJJVSQSF-UHFFFAOYSA-N
XLogP2.54
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromobut-1-enyl)-1H-indole-2,3-dione
CID 170498185
6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
CID 169455910
6-[3-(methylamino)prop-1-enyl]-1H-indole-2,3-dione
CID 169474313
5-(3-azidoprop-1-enyl)isoindole-1,3-dione
CID 169462453
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170485469
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene
CID 170486314
4-(4-azidobut-1-enyl)-2-bromophenol
CID 170486320
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione
CID 170486222

Frequently Asked Questions

What is the IUPAC name of 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione?
The IUPAC name of 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione (CID 170486018) is 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione.
What is the SMILES notation for 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione?
The canonical SMILES for 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione is [N-]=[N+]=NCCC=Cc1ccc2c(c1)NC(=O)C2=O.
What is the InChIKey of 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione?
The InChIKey is KTQIWTIJJVSQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-16-14-6-2-1-3-8-4-5-9-10(7-8)15-12(18)11(9)17/h1,3-5,7H,2,6H2,(H,15,17,18).
What are the key properties of 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione?
6-(4-azidobut-1-enyl)-1H-indole-2,3-dione has a molecular weight of 242.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-azidobut-1-enyl)-1H-indole-2,3-dione is sourced from PubChem (CID 170486018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).