(1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one

C10H11NO — CID 100895297

IUPAC(1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one
SMILESO=C1N[C@@H]2[C@@H]1[C@H]1C=CC=C[C@H]2C1
InChIInChI=1S/C10H11NO/c12-10-8-6-3-1-2-4-7(5-6)9(8)11-10/h1-4,6-9H,5H2,(H,11,12)/t6-,7-,8-,9-/m0/s1
InChIKeyBEIQTEOUJQTISS-JBDRJPRFSA-N
MW161.20 g/mol
LogP0.86
Rot. Bonds

About (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one

(1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one (PubChem CID 100895297) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one.

Molecular Properties

Compound Name(1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one
PubChem CID100895297
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one
SMILESO=C1N[C@@H]2[C@@H]1[C@H]1C=CC=C[C@H]2C1
InChIInChI=1S/C10H11NO/c12-10-8-6-3-1-2-4-7(5-6)9(8)11-10/h1-4,6-9H,5H2,(H,11,12)/t6-,7-,8-,9-/m0/s1
InChIKeyBEIQTEOUJQTISS-JBDRJPRFSA-N
XLogP0.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
CID 161392599
(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
CID 15150627
3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one
CID 55286164
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one
CID 122205081
(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one
CID 98404907
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one?
The IUPAC name of (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one (CID 100895297) is (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one.
What is the SMILES notation for (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one?
The canonical SMILES for (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one is O=C1N[C@@H]2[C@@H]1[C@H]1C=CC=C[C@H]2C1.
What is the InChIKey of (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one?
The InChIKey is BEIQTEOUJQTISS-JBDRJPRFSA-N. The full InChI is InChI=1S/C10H11NO/c12-10-8-6-3-1-2-4-7(5-6)9(8)11-10/h1-4,6-9H,5H2,(H,11,12)/t6-,7-,8-,9-/m0/s1.
What are the key properties of (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one?
(1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one has a molecular weight of 161.20 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one is sourced from PubChem (CID 100895297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).