4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C12H7ClN6O — CID 136859539

IUPAC4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESO=c1[nH]c2[nH]ncc2c2nc(-c3cccc(Cl)c3)nn12
InChIInChI=1S/C12H7ClN6O/c13-7-3-1-2-6(4-7)9-15-11-8-5-14-17-10(8)16-12(20)19(11)18-9/h1-5H,(H2,14,16,17,20)
InChIKeyJERZRIWNYWAEHQ-UHFFFAOYSA-N
MW286.68 g/mol
LogP1.61
Rot. Bonds1

About 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 136859539) has the molecular formula C12H7ClN6O and a molecular weight of 286.68 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID136859539
Molecular FormulaC12H7ClN6O
Molecular Weight286.68 g/mol
Exact Mass286.04
IUPAC Name4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESO=c1[nH]c2[nH]ncc2c2nc(-c3cccc(Cl)c3)nn12
InChIInChI=1S/C12H7ClN6O/c13-7-3-1-2-6(4-7)9-15-11-8-5-14-17-10(8)16-12(20)19(11)18-9/h1-5H,(H2,14,16,17,20)
InChIKeyJERZRIWNYWAEHQ-UHFFFAOYSA-N
XLogP1.61
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one with MolForge

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Related Compounds

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2-(3-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 82357957
2-(3-chlorophenyl)-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82565629
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CID 82565674
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CID 82565734
3-(3-chlorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135957060
2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]acetic acid
CID 105498355
8-methyl-2-phenyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one
CID 136815157
4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 103317209
5-chloro-3-(3-chlorophenyl)-1,2,4-thiadiazole
CID 46318469
5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 136859539) is 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is O=c1[nH]c2[nH]ncc2c2nc(-c3cccc(Cl)c3)nn12.
What is the InChIKey of 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is JERZRIWNYWAEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN6O/c13-7-3-1-2-6(4-7)9-15-11-8-5-14-17-10(8)16-12(20)19(11)18-9/h1-5H,(H2,14,16,17,20).
What are the key properties of 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 286.68 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 136859539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).