(1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene

C12H13NO — CID 68974170

IUPAC(1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene
SMILESCC1(C)C2=N[C@H](CO2)c2ccccc21
InChIInChI=1S/C12H13NO/c1-12(2)9-6-4-3-5-8(9)10-7-14-11(12)13-10/h3-6,10H,7H2,1-2H3/t10-/m1/s1
InChIKeyJSJWSVHSSKQRFU-SNVBAGLBSA-N
MW187.24 g/mol
LogP2.45
Rot. Bonds

About (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene

(1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene (PubChem CID 68974170) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene.

Molecular Properties

Compound Name(1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene
PubChem CID68974170
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene
SMILESCC1(C)C2=N[C@H](CO2)c2ccccc21
InChIInChI=1S/C12H13NO/c1-12(2)9-6-4-3-5-8(9)10-7-14-11(12)13-10/h3-6,10H,7H2,1-2H3/t10-/m1/s1
InChIKeyJSJWSVHSSKQRFU-SNVBAGLBSA-N
XLogP2.45
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene?
The IUPAC name of (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene (CID 68974170) is (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene.
What is the SMILES notation for (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene?
The canonical SMILES for (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene is CC1(C)C2=N[C@H](CO2)c2ccccc21.
What is the InChIKey of (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene?
The InChIKey is JSJWSVHSSKQRFU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13NO/c1-12(2)9-6-4-3-5-8(9)10-7-14-11(12)13-10/h3-6,10H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene?
(1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene has a molecular weight of 187.24 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8,8-dimethyl-10-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,9(12)-tetraene is sourced from PubChem (CID 68974170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).