(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide

C11H15BrN2O — CID 139062774

IUPAC(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide
SMILESO=c1cccc2n1C[C@@H]1C[NH2+]C[C@H]2C1.[Br-]
InChIInChI=1S/C11H14N2O.BrH/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;/h1-3,8-9,12H,4-7H2;1H/t8-,9+;/m0./s1
InChIKeyRGDRGLHMJYGRTG-OULXEKPRSA-N
MW271.16 g/mol
LogP-3.47
Rot. Bonds

About (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide

(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide (PubChem CID 139062774) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide.

Molecular Properties

Compound Name(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide
PubChem CID139062774
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide
SMILESO=c1cccc2n1C[C@@H]1C[NH2+]C[C@H]2C1.[Br-]
InChIInChI=1S/C11H14N2O.BrH/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;/h1-3,8-9,12H,4-7H2;1H/t8-,9+;/m0./s1
InChIKeyRGDRGLHMJYGRTG-OULXEKPRSA-N
XLogP-3.47
TPSA38.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 5-3.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide?
The IUPAC name of (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide (CID 139062774) is (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide.
What is the SMILES notation for (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide?
The canonical SMILES for (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide is O=c1cccc2n1C[C@@H]1C[NH2+]C[C@H]2C1.[Br-].
What is the InChIKey of (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide?
The InChIKey is RGDRGLHMJYGRTG-OULXEKPRSA-N. The full InChI is InChI=1S/C11H14N2O.BrH/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;/h1-3,8-9,12H,4-7H2;1H/t8-,9+;/m0./s1.
What are the key properties of (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide?
(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide has a molecular weight of 271.16 g/mol, XLogP of -3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide is sourced from PubChem (CID 139062774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).