(1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene

C9H11NO — CID 98078998

IUPAC(1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene
SMILESC1=C[C@@]23CO[C@@H](C=CN2C1)C3
InChIInChI=1S/C9H11NO/c1-3-9-6-8(11-7-9)2-5-10(9)4-1/h1-3,5,8H,4,6-7H2/t8-,9+/m0/s1
InChIKeyPQJLDXMPEKUXFS-DTWKUNHWSA-N
MW149.19 g/mol
LogP0.91
Rot. Bonds

About (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene

(1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene (PubChem CID 98078998) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene.

Molecular Properties

Compound Name(1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene
PubChem CID98078998
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene
SMILESC1=C[C@@]23CO[C@@H](C=CN2C1)C3
InChIInChI=1S/C9H11NO/c1-3-9-6-8(11-7-9)2-5-10(9)4-1/h1-3,5,8H,4,6-7H2/t8-,9+/m0/s1
InChIKeyPQJLDXMPEKUXFS-DTWKUNHWSA-N
XLogP0.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 102081882
methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
CID 150527286
(1R,7S)-6-oxa-4-azatricyclo[5.2.1.01,4]dec-8-en-5-one
CID 25158909
(4S,5S)-5-chloro-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
CID 134857213
1-(4-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carbonitrile
CID 66142582
cyclopentene;1-ethenylbicyclo[2.2.1]hept-2-ene
CID 174872348
(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile
CID 11425070
(2S)-2-tert-butyl-3,4,4-trimethyl-1,3-oxazolidine
CID 95562197
(1R,4R)-1,4-dihydroxycyclopent-2-ene-1-carbonitrile
CID 15596200
(4R)-4-ethenyl-2-oxaspiro[4.5]deca-6,9-dien-8-one
CID 102052608
1-(3-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carbonitrile
CID 66142756
2,6-dimethyl-3,6-dihydrooxazine
CID 12580560

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene?
The IUPAC name of (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene (CID 98078998) is (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene.
What is the SMILES notation for (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene?
The canonical SMILES for (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene is C1=C[C@@]23CO[C@@H](C=CN2C1)C3.
What is the InChIKey of (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene?
The InChIKey is PQJLDXMPEKUXFS-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H11NO/c1-3-9-6-8(11-7-9)2-5-10(9)4-1/h1-3,5,8H,4,6-7H2/t8-,9+/m0/s1.
What are the key properties of (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene?
(1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene has a molecular weight of 149.19 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-oxa-5-azatricyclo[6.2.1.01,5]undeca-2,6-diene is sourced from PubChem (CID 98078998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).