(3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene

C9H15N3O — CID 140651662

IUPAC(3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene
SMILESCO[C@@H]1C=C(C)C[C@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C9H15N3O/c1-6-4-8(11-12-10)7(2)9(5-6)13-3/h5,7-9H,4H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyBRPSZUWSHZILIZ-HRDYMLBCSA-N
MW181.24 g/mol
LogP2.67
Rot. Bonds2

About (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene

(3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene (PubChem CID 140651662) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene.

Molecular Properties

Compound Name(3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene
PubChem CID140651662
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name(3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene
SMILESCO[C@@H]1C=C(C)C[C@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C9H15N3O/c1-6-4-8(11-12-10)7(2)9(5-6)13-3/h5,7-9H,4H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyBRPSZUWSHZILIZ-HRDYMLBCSA-N
XLogP2.67
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene?
The IUPAC name of (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene (CID 140651662) is (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene.
What is the SMILES notation for (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene?
The canonical SMILES for (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene is CO[C@@H]1C=C(C)C[C@H](N=[N+]=[N-])[C@H]1C.
What is the InChIKey of (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene?
The InChIKey is BRPSZUWSHZILIZ-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6-4-8(11-12-10)7(2)9(5-6)13-3/h5,7-9H,4H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene?
(3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene has a molecular weight of 181.24 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene is sourced from PubChem (CID 140651662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).