6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine

C14H12BrClN2 — CID 23575509

IUPAC6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine
SMILESNc1c(Cl)ccc2c1CCc1cc(Br)cnc1C2
InChIInChI=1S/C14H12BrClN2/c15-10-5-9-1-3-11-8(6-13(9)18-7-10)2-4-12(16)14(11)17/h2,4-5,7H,1,3,6,17H2
InChIKeyIFYPXCSDVIFHFF-UHFFFAOYSA-N
MW323.62 g/mol
LogP3.77
Rot. Bonds

About 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine

6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine (PubChem CID 23575509) has the molecular formula C14H12BrClN2 and a molecular weight of 323.62 g/mol. Its IUPAC name is 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine.

Molecular Properties

Compound Name6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine
PubChem CID23575509
Molecular FormulaC14H12BrClN2
Molecular Weight323.62 g/mol
Exact Mass321.99
IUPAC Name6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine
SMILESNc1c(Cl)ccc2c1CCc1cc(Br)cnc1C2
InChIInChI=1S/C14H12BrClN2/c15-10-5-9-1-3-11-8(6-13(9)18-7-10)2-4-12(16)14(11)17/h2,4-5,7H,1,3,6,17H2
InChIKeyIFYPXCSDVIFHFF-UHFFFAOYSA-N
XLogP3.77
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine?
The IUPAC name of 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine (CID 23575509) is 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine.
What is the SMILES notation for 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine?
The canonical SMILES for 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine is Nc1c(Cl)ccc2c1CCc1cc(Br)cnc1C2.
What is the InChIKey of 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine?
The InChIKey is IFYPXCSDVIFHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2/c15-10-5-9-1-3-11-8(6-13(9)18-7-10)2-4-12(16)14(11)17/h2,4-5,7H,1,3,6,17H2.
What are the key properties of 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine?
6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine has a molecular weight of 323.62 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine is sourced from PubChem (CID 23575509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).