trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane

C8H15N3 — CID 130763722

IUPACtrans-(1R,3S)-1-azido-1,3-dimethylcyclohexane
SMILESC[C@H]1CCC[C@@](C)(N=[N+]=[N-])C1
InChIInChI=1S/C8H15N3/c1-7-4-3-5-8(2,6-7)10-11-9/h7H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyWVBNJXOUFVLYAU-JGVFFNPUSA-N
MW153.23 g/mol
LogP3.27
Rot. Bonds1

About trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane

trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane (PubChem CID 130763722) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane.

Molecular Properties

Compound Nametrans-(1R,3S)-1-azido-1,3-dimethylcyclohexane
PubChem CID130763722
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Nametrans-(1R,3S)-1-azido-1,3-dimethylcyclohexane
SMILESC[C@H]1CCC[C@@](C)(N=[N+]=[N-])C1
InChIInChI=1S/C8H15N3/c1-7-4-3-5-8(2,6-7)10-11-9/h7H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyWVBNJXOUFVLYAU-JGVFFNPUSA-N
XLogP3.27
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-azido-1-methylcyclobutane
CID 126726881
3-azido-3-methylcyclobutan-1-amine
CID 150674806
1-azido-1-methylcyclopentane;1-methylcyclopentan-1-amine;hydrochloride
CID 158415985
cis-(1R,3R)-1,3-dimethylcyclohexan-1-amine
CID 10797095
(1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane
CID 10512063
cobalt;1,1,3-trimethylcyclohexane
CID 70372264
ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane
CID 169190752
1-ethyl-3-methylcyclohexan-1-amine
CID 43809340
[(1R,3R)-1,3-dimethylcyclohexyl]methanamine
CID 124509461
2-(azidomethyl)-7-methyl-1-oxaspiro[4.5]decane
CID 165438047
2-(1-azido-3-methylcyclohexyl)-1-benzothiophene
CID 10445901
1,3-dimethylcyclohexane-1-carboxamide
CID 71434485

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane?
The IUPAC name of trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane (CID 130763722) is trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane.
What is the SMILES notation for trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane?
The canonical SMILES for trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane is C[C@H]1CCC[C@@](C)(N=[N+]=[N-])C1.
What is the InChIKey of trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane?
The InChIKey is WVBNJXOUFVLYAU-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H15N3/c1-7-4-3-5-8(2,6-7)10-11-9/h7H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane?
trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane has a molecular weight of 153.23 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1-azido-1,3-dimethylcyclohexane is sourced from PubChem (CID 130763722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).