(2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene

C8H12N6 — CID 175710556

IUPAC(2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILES[2H]C1[C@@H](N=[N+]=[N-])C[C@@H]2C[C@H](N=[N+]=[N-])C[C@@H]12
InChIInChI=1S/C8H12N6/c9-13-11-7-1-5-2-8(12-14-10)4-6(5)3-7/h5-8H,1-4H2/t5-,6-,7-,8-/i1D/t1?,5-,6-,7-,8-/m1/s1
InChIKeyQLQCKJSLGVQSRJ-BJWFWFOLSA-N
MW193.23 g/mol
LogP3.16
Rot. Bonds2

About (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene

(2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 175710556) has the molecular formula C8H12N6 and a molecular weight of 193.23 g/mol. Its IUPAC name is (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID175710556
Molecular FormulaC8H12N6
Molecular Weight193.23 g/mol
Exact Mass193.12
IUPAC Name(2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILES[2H]C1[C@@H](N=[N+]=[N-])C[C@@H]2C[C@H](N=[N+]=[N-])C[C@@H]12
InChIInChI=1S/C8H12N6/c9-13-11-7-1-5-2-8(12-14-10)4-6(5)3-7/h5-8H,1-4H2/t5-,6-,7-,8-/i1D/t1?,5-,6-,7-,8-/m1/s1
InChIKeyQLQCKJSLGVQSRJ-BJWFWFOLSA-N
XLogP3.16
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 53.16
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'}

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Related Compounds

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(4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 130968980
cis-(3S,5R)-3,5-diazidocyclohexan-1-one
CID 118066035
(4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58075238
1-azido-3-methylidenecyclobutane
CID 14967483
cis-(2S,3S)-2-azido-3-deuterio-1,1-dimethylcyclopropane
CID 134983841
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CID 89090851
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CID 173485365

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 175710556) is (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene is [2H]C1[C@@H](N=[N+]=[N-])C[C@@H]2C[C@H](N=[N+]=[N-])C[C@@H]12.
What is the InChIKey of (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is QLQCKJSLGVQSRJ-BJWFWFOLSA-N. The full InChI is InChI=1S/C8H12N6/c9-13-11-7-1-5-2-8(12-14-10)4-6(5)3-7/h5-8H,1-4H2/t5-,6-,7-,8-/i1D/t1?,5-,6-,7-,8-/m1/s1.
What are the key properties of (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene?
(2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 193.23 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5S,6aS)-2,5-diazido-1-deuterio-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 175710556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).