10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate

C12H10F3N3O3 — CID 135533231

IUPAC10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate
SMILESNc1cc2c3c(c1O)[NH+]=CC=3CCN=2.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H9N3O.C2HF3O2/c11-6-3-7-8-5(1-2-12-7)4-13-9(8)10(6)14;3-2(4,5)1(6)7/h3-4,14H,1-2,11H2;(H,6,7)
InChIKeyPCQVNEOVCDECRD-UHFFFAOYSA-N
MW301.22 g/mol
LogP-2.76
Rot. Bonds

About 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate

10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate (PubChem CID 135533231) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate
PubChem CID135533231
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate
SMILESNc1cc2c3c(c1O)[NH+]=CC=3CCN=2.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H9N3O.C2HF3O2/c11-6-3-7-8-5(1-2-12-7)4-13-9(8)10(6)14;3-2(4,5)1(6)7/h3-4,14H,1-2,11H2;(H,6,7)
InChIKeyPCQVNEOVCDECRD-UHFFFAOYSA-N
XLogP-2.76
TPSA112.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 5-2.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate?
The IUPAC name of 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate (CID 135533231) is 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate.
What is the SMILES notation for 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate?
The canonical SMILES for 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate is Nc1cc2c3c(c1O)[NH+]=CC=3CCN=2.O=C([O-])C(F)(F)F.
What is the InChIKey of 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate?
The InChIKey is PCQVNEOVCDECRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O.C2HF3O2/c11-6-3-7-8-5(1-2-12-7)4-13-9(8)10(6)14;3-2(4,5)1(6)7/h3-4,14H,1-2,11H2;(H,6,7).
What are the key properties of 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate?
10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate has a molecular weight of 301.22 g/mol, XLogP of -2.76, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate is sourced from PubChem (CID 135533231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).