(1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene

C11H13NO — CID 98554044

IUPAC(1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
SMILESCOC1=N[C@H]2C=CC=C[C@H]1C(C)=C2
InChIInChI=1S/C11H13NO/c1-8-7-9-5-3-4-6-10(8)11(12-9)13-2/h3-7,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyBCBLVHGAUUJDKB-UWVGGRQHSA-N
MW175.23 g/mol
LogP2.10
Rot. Bonds

About (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene

(1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene (PubChem CID 98554044) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene.

Molecular Properties

Compound Name(1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
PubChem CID98554044
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
SMILESCOC1=N[C@H]2C=CC=C[C@H]1C(C)=C2
InChIInChI=1S/C11H13NO/c1-8-7-9-5-3-4-6-10(8)11(12-9)13-2/h3-7,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyBCBLVHGAUUJDKB-UWVGGRQHSA-N
XLogP2.10
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.10
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

(1S,6R)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
CID 98554045
(1R,6R)-8-methoxy-3-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
CID 98554059
(1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene
CID 98554020
bis[4-(4-methoxyphenyl)-2-methyl-1,4-dihydroazulen-1-yl]-methylsilane
CID 173198394
(1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene
CID 98043433
4-(4-methoxyphenyl)-1-[1-[4-(4-methoxyphenyl)-2-methyl-1,4-dihydroazulen-1-yl]ethyl]-2-methyl-1,4-dihydroazulene
CID 87934909
1,5-dimethyl-4aH-benzo[7]annulene
CID 91554041
3-tert-butyl-2-methoxy-3H-azepine
CID 102169082
5-cyclopenta-2,4-dien-1-yl-1-methylcyclopenta-1,3-diene
CID 15153107
2-methoxy-3-(trifluoromethyl)-3H-azepine
CID 13225925
furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone
CID 121013827
CID 173198381
CID 173198381

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene?
The IUPAC name of (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene (CID 98554044) is (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene.
What is the SMILES notation for (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene?
The canonical SMILES for (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene is COC1=N[C@H]2C=CC=C[C@H]1C(C)=C2.
What is the InChIKey of (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene?
The InChIKey is BCBLVHGAUUJDKB-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-7-9-5-3-4-6-10(8)11(12-9)13-2/h3-7,9-10H,1-2H3/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene?
(1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene has a molecular weight of 175.23 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene is sourced from PubChem (CID 98554044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).