(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

C9H7N3O — CID 10442175

IUPAC(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
SMILES[N-]=[N+]=N[C@H]1c2ccccc2[C@H]2O[C@H]21
InChIInChI=1S/C9H7N3O/c10-12-11-7-5-3-1-2-4-6(5)8-9(7)13-8/h1-4,7-9H/t7-,8+,9-/m0/s1
InChIKeyMNIWDEWZVVPWFM-YIZRAAEISA-N
MW173.17 g/mol
LogP2.49
Rot. Bonds1

About (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene (PubChem CID 10442175) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene.

Molecular Properties

Compound Name(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
PubChem CID10442175
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
SMILES[N-]=[N+]=N[C@H]1c2ccccc2[C@H]2O[C@H]21
InChIInChI=1S/C9H7N3O/c10-12-11-7-5-3-1-2-4-6(5)8-9(7)13-8/h1-4,7-9H/t7-,8+,9-/m0/s1
InChIKeyMNIWDEWZVVPWFM-YIZRAAEISA-N
XLogP2.49
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 52.49
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The IUPAC name of (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene (CID 10442175) is (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene.
What is the SMILES notation for (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The canonical SMILES for (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene is [N-]=[N+]=N[C@H]1c2ccccc2[C@H]2O[C@H]21.
What is the InChIKey of (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The InChIKey is MNIWDEWZVVPWFM-YIZRAAEISA-N. The full InChI is InChI=1S/C9H7N3O/c10-12-11-7-5-3-1-2-4-6(5)8-9(7)13-8/h1-4,7-9H/t7-,8+,9-/m0/s1.
What are the key properties of (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene has a molecular weight of 173.17 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene is sourced from PubChem (CID 10442175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).