1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane

C6H8N14O4 — CID 141353088

IUPAC1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane
SMILESCC(CN=[N+]=[N-])([N+](=O)[O-])C(CN=[N+]=[N-])(C(N=[N+]=[N-])N=[N+]=[N-])[N+](=O)[O-]
InChIInChI=1S/C6H8N14O4/c1-5(19(21)22,2-11-15-7)6(20(23)24,3-12-16-8)4(13-17-9)14-18-10/h4H,2-3H2,1H3
InChIKeyOIWWEMKMUNOYCX-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.60
Rot. Bonds10

About 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane

1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane (PubChem CID 141353088) has the molecular formula C6H8N14O4 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane.

Molecular Properties

Compound Name1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane
PubChem CID141353088
Molecular FormulaC6H8N14O4
Molecular Weight340.22 g/mol
Exact Mass340.09
IUPAC Name1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane
SMILESCC(CN=[N+]=[N-])([N+](=O)[O-])C(CN=[N+]=[N-])(C(N=[N+]=[N-])N=[N+]=[N-])[N+](=O)[O-]
InChIInChI=1S/C6H8N14O4/c1-5(19(21)22,2-11-15-7)6(20(23)24,3-12-16-8)4(13-17-9)14-18-10/h4H,2-3H2,1H3
InChIKeyOIWWEMKMUNOYCX-UHFFFAOYSA-N
XLogP2.60
TPSA281.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-azido-3,3-dimethyl-1-nitrobutane
CID 122382472
(3-azido-2,2-dinitropropyl) sulfate
CID 58581837
1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane
CID 20530981
1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 130362833
1-(1,3-diazidopropyl)-4-nitrobenzene
CID 11586833
3-azido-2-(azidomethyl)-2-methylpropan-1-ol
CID 14128692
1,1,1-triazido-2,2-dinitroethane
CID 177383599
ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
1-azidobutane;N-ethylnitramide
CID 175078003
ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate
CID 4311977
2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane
CID 71669757
1,5-diazido-2-nitropentane
CID 122400902

Frequently Asked Questions

What is the IUPAC name of 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane?
The IUPAC name of 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane (CID 141353088) is 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane.
What is the SMILES notation for 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane?
The canonical SMILES for 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane is CC(CN=[N+]=[N-])([N+](=O)[O-])C(CN=[N+]=[N-])(C(N=[N+]=[N-])N=[N+]=[N-])[N+](=O)[O-].
What is the InChIKey of 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane?
The InChIKey is OIWWEMKMUNOYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N14O4/c1-5(19(21)22,2-11-15-7)6(20(23)24,3-12-16-8)4(13-17-9)14-18-10/h4H,2-3H2,1H3.
What are the key properties of 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane?
1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane has a molecular weight of 340.22 g/mol, XLogP of 2.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane is sourced from PubChem (CID 141353088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).