5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene

C12H8ClN5 — CID 11557938

IUPAC5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
SMILESClc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIInChI=1S/C12H8ClN5/c13-11-10-5-18-12(14-6-16-18)8-3-1-2-4-9(8)17(10)7-15-11/h1-4,6-7H,5H2
InChIKeyNIPWDBCEPCGPGH-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.15
Rot. Bonds

About 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene

5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene (PubChem CID 11557938) has the molecular formula C12H8ClN5 and a molecular weight of 257.68 g/mol. Its IUPAC name is 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene.

Molecular Properties

Compound Name5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
PubChem CID11557938
Molecular FormulaC12H8ClN5
Molecular Weight257.68 g/mol
Exact Mass257.05
IUPAC Name5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
SMILESClc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIInChI=1S/C12H8ClN5/c13-11-10-5-18-12(14-6-16-18)8-3-1-2-4-9(8)17(10)7-15-11/h1-4,6-7H,5H2
InChIKeyNIPWDBCEPCGPGH-UHFFFAOYSA-N
XLogP2.15
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The IUPAC name of 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene (CID 11557938) is 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene.
What is the SMILES notation for 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The canonical SMILES for 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene is Clc1ncn2c1Cn1ncnc1-c1ccccc1-2.
What is the InChIKey of 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The InChIKey is NIPWDBCEPCGPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5/c13-11-10-5-18-12(14-6-16-18)8-3-1-2-4-9(8)17(10)7-15-11/h1-4,6-7H,5H2.
What are the key properties of 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene has a molecular weight of 257.68 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene is sourced from PubChem (CID 11557938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).