4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol

C9H18N6O4 — CID 159544963

IUPAC4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol
SMILESCC1(C)OCC(CN=[N+]=[N-])O1.[N-]=[N+]=NCC(O)CO
InChIInChI=1S/C6H11N3O2.C3H7N3O2/c1-6(2)10-4-5(11-6)3-8-9-7;4-6-5-1-3(8)2-7/h5H,3-4H2,1-2H3;3,7-8H,1-2H2
InChIKeyMERLCVFGTVXYES-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.10
Rot. Bonds5

About 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol

4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol (PubChem CID 159544963) has the molecular formula C9H18N6O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol.

Molecular Properties

Compound Name4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol
PubChem CID159544963
Molecular FormulaC9H18N6O4
Molecular Weight274.28 g/mol
Exact Mass274.14
IUPAC Name4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol
SMILESCC1(C)OCC(CN=[N+]=[N-])O1.[N-]=[N+]=NCC(O)CO
InChIInChI=1S/C6H11N3O2.C3H7N3O2/c1-6(2)10-4-5(11-6)3-8-9-7;4-6-5-1-3(8)2-7/h5H,3-4H2,1-2H3;3,7-8H,1-2H2
InChIKeyMERLCVFGTVXYES-UHFFFAOYSA-N
XLogP1.10
TPSA156.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4R)-4-(4-azidobutyl)-2,2-dimethyl-1,3-dioxolane
CID 46868038
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 57409905
5-azidopentane-1,2,4-triol
CID 90777098
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane
CID 71331594
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]thiohydroxylamine
CID 59058282
(2S)-1-azido-4-methylpentan-2-ol
CID 99983319
(1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 118652031
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
(2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol
CID 157365590

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol?
The IUPAC name of 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol (CID 159544963) is 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol.
What is the SMILES notation for 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol?
The canonical SMILES for 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol is CC1(C)OCC(CN=[N+]=[N-])O1.[N-]=[N+]=NCC(O)CO.
What is the InChIKey of 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol?
The InChIKey is MERLCVFGTVXYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2.C3H7N3O2/c1-6(2)10-4-5(11-6)3-8-9-7;4-6-5-1-3(8)2-7/h5H,3-4H2,1-2H3;3,7-8H,1-2H2.
What are the key properties of 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol?
4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol has a molecular weight of 274.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol is sourced from PubChem (CID 159544963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).