12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride

C13H9Cl2N3 — CID 21142140

IUPAC12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride
SMILESCl.Clc1ccc2[nH]c3c(nc4ccccn43)c2c1
InChIInChI=1S/C13H8ClN3.ClH/c14-8-4-5-10-9(7-8)12-13(15-10)17-6-2-1-3-11(17)16-12;/h1-7,15H;1H
InChIKeyHBMWHLIXCQTGIQ-UHFFFAOYSA-N
MW278.14 g/mol
LogP4.04
Rot. Bonds

About 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride

12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride (PubChem CID 21142140) has the molecular formula C13H9Cl2N3 and a molecular weight of 278.14 g/mol. Its IUPAC name is 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride.

Molecular Properties

Compound Name12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride
PubChem CID21142140
Molecular FormulaC13H9Cl2N3
Molecular Weight278.14 g/mol
Exact Mass277.02
IUPAC Name12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride
SMILESCl.Clc1ccc2[nH]c3c(nc4ccccn43)c2c1
InChIInChI=1S/C13H8ClN3.ClH/c14-8-4-5-10-9(7-8)12-13(15-10)17-6-2-1-3-11(17)16-12;/h1-7,15H;1H
InChIKeyHBMWHLIXCQTGIQ-UHFFFAOYSA-N
XLogP4.04
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride with MolForge

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Related Compounds

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CID 132570518
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Frequently Asked Questions

What is the IUPAC name of 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride?
The IUPAC name of 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride (CID 21142140) is 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride.
What is the SMILES notation for 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride?
The canonical SMILES for 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride is Cl.Clc1ccc2[nH]c3c(nc4ccccn43)c2c1.
What is the InChIKey of 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride?
The InChIKey is HBMWHLIXCQTGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3.ClH/c14-8-4-5-10-9(7-8)12-13(15-10)17-6-2-1-3-11(17)16-12;/h1-7,15H;1H.
What are the key properties of 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride?
12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride has a molecular weight of 278.14 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene;hydrochloride is sourced from PubChem (CID 21142140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).