3,4-diazidobutylbenzene

C10H12N6 — CID 151154204

IUPAC3,4-diazidobutylbenzene
SMILES[N-]=[N+]=NCC(CCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H12N6/c11-15-13-8-10(14-16-12)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyMYWKMCFGDUZRLG-UHFFFAOYSA-N
MW216.25 g/mol
LogP3.61
Rot. Bonds6

About 3,4-diazidobutylbenzene

3,4-diazidobutylbenzene (PubChem CID 151154204) has the molecular formula C10H12N6 and a molecular weight of 216.25 g/mol. Its IUPAC name is 3,4-diazidobutylbenzene.

Molecular Properties

Compound Name3,4-diazidobutylbenzene
PubChem CID151154204
Molecular FormulaC10H12N6
Molecular Weight216.25 g/mol
Exact Mass216.11
IUPAC Name3,4-diazidobutylbenzene
SMILES[N-]=[N+]=NCC(CCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H12N6/c11-15-13-8-10(14-16-12)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyMYWKMCFGDUZRLG-UHFFFAOYSA-N
XLogP3.61
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3-azido-5-phenylpentyl)-triphenylsilane
CID 151216617
3-azidobutylbenzene
CID 11805255
3-azido-6-phenylhexanoic acid
CID 139971707
[3-azido-2-(azidomethyl)propyl]benzene
CID 15477707
[(2S)-2-azido-3-iodopropyl]benzene
CID 102473029
(2S)-1-azido-3-phenylpropan-2-ol
CID 101111843
(7-azido-3-ethynylheptyl)benzene
CID 132522566
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-phenylethyl)benzene
CID 122533474
[2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate
CID 20769139
3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one
CID 155933943
(1-azido-3-phenylpropan-2-yl)selanylbenzene
CID 15094070
ethyl (2R,3R)-2-azido-3-hydroxy-5-phenylpentanoate
CID 58706122

Frequently Asked Questions

What is the IUPAC name of 3,4-diazidobutylbenzene?
The IUPAC name of 3,4-diazidobutylbenzene (CID 151154204) is 3,4-diazidobutylbenzene.
What is the SMILES notation for 3,4-diazidobutylbenzene?
The canonical SMILES for 3,4-diazidobutylbenzene is [N-]=[N+]=NCC(CCc1ccccc1)N=[N+]=[N-].
What is the InChIKey of 3,4-diazidobutylbenzene?
The InChIKey is MYWKMCFGDUZRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6/c11-15-13-8-10(14-16-12)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 3,4-diazidobutylbenzene?
3,4-diazidobutylbenzene has a molecular weight of 216.25 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diazidobutylbenzene is sourced from PubChem (CID 151154204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).