5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C14H8ClN5 — CID 45486834

IUPAC5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESC#Cc1ccc2c(c1)-c1nncn1Cc1c(Cl)ncn1-2
InChIInChI=1S/C14H8ClN5/c1-2-9-3-4-11-10(5-9)14-18-17-8-19(14)6-12-13(15)16-7-20(11)12/h1,3-5,7-8H,6H2
InChIKeyMIQXSZAZACCLPN-UHFFFAOYSA-N
MW281.71 g/mol
LogP2.13
Rot. Bonds

About 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 45486834) has the molecular formula C14H8ClN5 and a molecular weight of 281.71 g/mol. Its IUPAC name is 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID45486834
Molecular FormulaC14H8ClN5
Molecular Weight281.71 g/mol
Exact Mass281.05
IUPAC Name5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESC#Cc1ccc2c(c1)-c1nncn1Cc1c(Cl)ncn1-2
InChIInChI=1S/C14H8ClN5/c1-2-9-3-4-11-10(5-9)14-18-17-8-19(14)6-12-13(15)16-7-20(11)12/h1,3-5,7-8H,6H2
InChIKeyMIQXSZAZACCLPN-UHFFFAOYSA-N
XLogP2.13
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 45486834) is 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is C#Cc1ccc2c(c1)-c1nncn1Cc1c(Cl)ncn1-2.
What is the InChIKey of 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is MIQXSZAZACCLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5/c1-2-9-3-4-11-10(5-9)14-18-17-8-19(14)6-12-13(15)16-7-20(11)12/h1,3-5,7-8H,6H2.
What are the key properties of 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 281.71 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 45486834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).