(1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane

C11H21N3 — CID 146447546

IUPAC(1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(C)N=[N+]=[N-]
InChIInChI=1S/C11H21N3/c1-8(2)10-6-5-9(3)7-11(10,4)13-14-12/h8-10H,5-7H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyHWTBKQGJKJHWDE-OUAUKWLOSA-N
MW195.31 g/mol
LogP4.15
Rot. Bonds2

About (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane

(1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane (PubChem CID 146447546) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane
PubChem CID146447546
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name(1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(C)N=[N+]=[N-]
InChIInChI=1S/C11H21N3/c1-8(2)10-6-5-9(3)7-11(10,4)13-14-12/h8-10H,5-7H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyHWTBKQGJKJHWDE-OUAUKWLOSA-N
XLogP4.15
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane?
The IUPAC name of (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane (CID 146447546) is (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane.
What is the SMILES notation for (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane?
The canonical SMILES for (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(C)N=[N+]=[N-].
What is the InChIKey of (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane?
The InChIKey is HWTBKQGJKJHWDE-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H21N3/c1-8(2)10-6-5-9(3)7-11(10,4)13-14-12/h8-10H,5-7H2,1-4H3/t9-,10+,11-/m1/s1.
What are the key properties of (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane?
(1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane has a molecular weight of 195.31 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-1-azido-1,5-dimethyl-2-propan-2-ylcyclohexane is sourced from PubChem (CID 146447546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).