7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

C16H10ClN2O+ — CID 20784101

IUPAC7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3ccc(Cl)c(c[n+]1-c1ccccc1)c32
InChIInChI=1S/C16H10ClN2O/c17-14-7-6-11-8-9-18-15(11)13(14)10-19(16(18)20)12-4-2-1-3-5-12/h1-10H/q+1
InChIKeyYUUKCHIOXSTIJF-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.82
Rot. Bonds1

About 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (PubChem CID 20784101) has the molecular formula C16H10ClN2O+ and a molecular weight of 281.72 g/mol. Its IUPAC name is 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.

Molecular Properties

Compound Name7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
PubChem CID20784101
Molecular FormulaC16H10ClN2O+
Molecular Weight281.72 g/mol
Exact Mass281.05
IUPAC Name7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3ccc(Cl)c(c[n+]1-c1ccccc1)c32
InChIInChI=1S/C16H10ClN2O/c17-14-7-6-11-8-9-18-15(11)13(14)10-19(16(18)20)12-4-2-1-3-5-12/h1-10H/q+1
InChIKeyYUUKCHIOXSTIJF-UHFFFAOYSA-N
XLogP2.82
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The IUPAC name of 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (CID 20784101) is 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.
What is the SMILES notation for 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The canonical SMILES for 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is O=c1n2ccc3ccc(Cl)c(c[n+]1-c1ccccc1)c32.
What is the InChIKey of 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The InChIKey is YUUKCHIOXSTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN2O/c17-14-7-6-11-8-9-18-15(11)13(14)10-19(16(18)20)12-4-2-1-3-5-12/h1-10H/q+1.
What are the key properties of 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one has a molecular weight of 281.72 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is sourced from PubChem (CID 20784101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).