4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C16H13ClN2O2 — CID 4271833

IUPAC4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cc(Cl)ccn1
InChIInChI=1S/C16H13ClN2O2/c17-7-3-4-18-12(5-7)19-15(20)13-8-1-2-9(11-6-10(8)11)14(13)16(19)21/h1-5,8-11,13-14H,6H2
InChIKeyIECYGRFBGDRNKP-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.29
Rot. Bonds1

About 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 4271833) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID4271833
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cc(Cl)ccn1
InChIInChI=1S/C16H13ClN2O2/c17-7-3-4-18-12(5-7)19-15(20)13-8-1-2-9(11-6-10(8)11)14(13)16(19)21/h1-5,8-11,13-14H,6H2
InChIKeyIECYGRFBGDRNKP-UHFFFAOYSA-N
XLogP2.29
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 4271833) is 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cc(Cl)ccn1.
What is the InChIKey of 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is IECYGRFBGDRNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-7-3-4-18-12(5-7)19-15(20)13-8-1-2-9(11-6-10(8)11)14(13)16(19)21/h1-5,8-11,13-14H,6H2.
What are the key properties of 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 300.75 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 4271833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).