[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene

C12H14N6O — CID 58822158

IUPAC[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
SMILES[N-]=[N+]=N[C@@H]1CC(OCc2ccccc2)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H14N6O/c13-17-15-11-6-10(7-12(11)16-18-14)19-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t11-,12-/m1/s1
InChIKeyKIXODGAIZLZZAZ-VXGBXAGGSA-N
MW258.28 g/mol
LogP3.72
Rot. Bonds5

About [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene

[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene (PubChem CID 58822158) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene.

Molecular Properties

Compound Name[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
PubChem CID58822158
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
SMILES[N-]=[N+]=N[C@@H]1CC(OCc2ccccc2)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H14N6O/c13-17-15-11-6-10(7-12(11)16-18-14)19-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t11-,12-/m1/s1
InChIKeyKIXODGAIZLZZAZ-VXGBXAGGSA-N
XLogP3.72
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-azido-4-phenylmethoxycyclopentyl) acetate
CID 126646228
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
CID 10507155
(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
CID 102198311
(3R,4R,6R)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
CID 102198313
(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol
CID 122224429
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
(2S,3R,5S,6R)-5-azido-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 101123036
1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene
CID 91229239
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-ol
CID 46862805

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene?
The IUPAC name of [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene (CID 58822158) is [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene.
What is the SMILES notation for [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene?
The canonical SMILES for [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene is [N-]=[N+]=N[C@@H]1CC(OCc2ccccc2)C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene?
The InChIKey is KIXODGAIZLZZAZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14N6O/c13-17-15-11-6-10(7-12(11)16-18-14)19-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene?
[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene has a molecular weight of 258.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene is sourced from PubChem (CID 58822158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).