14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one

C15H12ClNO — CID 142002139

IUPAC14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one
SMILESO=C1c2ccc(Cl)cc2CCCc2cccnc21
InChIInChI=1S/C15H12ClNO/c16-12-6-7-13-11(9-12)4-1-3-10-5-2-8-17-14(10)15(13)18/h2,5-9H,1,3-4H2
InChIKeyMYVSLCGJBSTUJY-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.45
Rot. Bonds

About 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one

14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one (PubChem CID 142002139) has the molecular formula C15H12ClNO and a molecular weight of 257.72 g/mol. Its IUPAC name is 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one.

Molecular Properties

Compound Name14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one
PubChem CID142002139
Molecular FormulaC15H12ClNO
Molecular Weight257.72 g/mol
Exact Mass257.06
IUPAC Name14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one
SMILESO=C1c2ccc(Cl)cc2CCCc2cccnc21
InChIInChI=1S/C15H12ClNO/c16-12-6-7-13-11(9-12)4-1-3-10-5-2-8-17-14(10)15(13)18/h2,5-9H,1,3-4H2
InChIKeyMYVSLCGJBSTUJY-UHFFFAOYSA-N
XLogP3.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one?
The IUPAC name of 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one (CID 142002139) is 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one.
What is the SMILES notation for 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one?
The canonical SMILES for 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one is O=C1c2ccc(Cl)cc2CCCc2cccnc21.
What is the InChIKey of 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one?
The InChIKey is MYVSLCGJBSTUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO/c16-12-6-7-13-11(9-12)4-1-3-10-5-2-8-17-14(10)15(13)18/h2,5-9H,1,3-4H2.
What are the key properties of 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one?
14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one has a molecular weight of 257.72 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one is sourced from PubChem (CID 142002139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).