6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine

C13H12ClN3 — CID 86621898

IUPAC6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
SMILESNc1nc(Cl)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C13H12ClN3/c14-12-10-7-3-5-8-4-1-2-6-9(8)11(10)16-13(15)17-12/h1-2,4,6H,3,5,7H2,(H2,15,16,17)
InChIKeyWVBKHJZXZPCYDG-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.87
Rot. Bonds

About 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine

6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine (PubChem CID 86621898) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine.

Molecular Properties

Compound Name6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
PubChem CID86621898
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
SMILESNc1nc(Cl)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C13H12ClN3/c14-12-10-7-3-5-8-4-1-2-6-9(8)11(10)16-13(15)17-12/h1-2,4,6H,3,5,7H2,(H2,15,16,17)
InChIKeyWVBKHJZXZPCYDG-UHFFFAOYSA-N
XLogP2.87
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine?
The IUPAC name of 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine (CID 86621898) is 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine.
What is the SMILES notation for 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine?
The canonical SMILES for 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine is Nc1nc(Cl)c2c(n1)-c1ccccc1CCC2.
What is the InChIKey of 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine?
The InChIKey is WVBKHJZXZPCYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c14-12-10-7-3-5-8-4-1-2-6-9(8)11(10)16-13(15)17-12/h1-2,4,6H,3,5,7H2,(H2,15,16,17).
What are the key properties of 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine?
6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine has a molecular weight of 245.71 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine is sourced from PubChem (CID 86621898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).