8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C16H11N3O3 — CID 170486268

IUPAC8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILES[N-]=[N+]=NCCC=Cc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C16H11N3O3/c17-19-18-9-2-1-4-10-7-8-13-14-11(10)5-3-6-12(14)15(20)22-16(13)21/h1,3-8H,2,9H2
InChIKeyFHKXAJVJAZTFCK-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.86
Rot. Bonds4

About 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 170486268) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID170486268
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILES[N-]=[N+]=NCCC=Cc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C16H11N3O3/c17-19-18-9-2-1-4-10-7-8-13-14-11(10)5-3-6-12(14)15(20)22-16(13)21/h1,3-8H,2,9H2
InChIKeyFHKXAJVJAZTFCK-UHFFFAOYSA-N
XLogP3.86
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

8-(3-hydroxyprop-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 169454212
4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid
CID 170484537
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoate
CID 170501885
8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 126641639
5-(3-azidoprop-1-enyl)-1,2-dihydroacenaphthylene
CID 169462599
9-(4-azidobut-1-enyl)phenanthrene
CID 170486257
3-(4-azidobut-1-enyl)-2-fluorophenol
CID 170484869
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
1-azido-2-[(E)-4-azidobut-1-enyl]benzene
CID 165349366
N-[2-(4-azidobut-1-enyl)phenyl]acetamide
CID 170485725
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
CID 170485519
3-(4-azidobut-1-enyl)-2,6-dimethylpyridine
CID 170484988

Frequently Asked Questions

What is the IUPAC name of 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 170486268) is 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is [N-]=[N+]=NCCC=Cc1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is FHKXAJVJAZTFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-19-18-9-2-1-4-10-7-8-13-14-11(10)5-3-6-12(14)15(20)22-16(13)21/h1,3-8H,2,9H2.
What are the key properties of 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 293.28 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 170486268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).