4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione

C12H7ClN2O2 — CID 70632446

IUPAC4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione
SMILESO=C1NNC(=O)c2ccc(Cl)c3cccc1c23
InChIInChI=1S/C12H7ClN2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(16)14-15-12(8)17/h1-5H,(H,14,16)(H,15,17)
InChIKeyZFFGRGJGBKKIOW-UHFFFAOYSA-N
MW246.65 g/mol
LogP1.88
Rot. Bonds

About 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione

4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione (PubChem CID 70632446) has the molecular formula C12H7ClN2O2 and a molecular weight of 246.65 g/mol. Its IUPAC name is 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione.

Molecular Properties

Compound Name4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione
PubChem CID70632446
Molecular FormulaC12H7ClN2O2
Molecular Weight246.65 g/mol
Exact Mass246.02
IUPAC Name4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione
SMILESO=C1NNC(=O)c2ccc(Cl)c3cccc1c23
InChIInChI=1S/C12H7ClN2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(16)14-15-12(8)17/h1-5H,(H,14,16)(H,15,17)
InChIKeyZFFGRGJGBKKIOW-UHFFFAOYSA-N
XLogP1.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione?
The IUPAC name of 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione (CID 70632446) is 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione.
What is the SMILES notation for 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione?
The canonical SMILES for 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione is O=C1NNC(=O)c2ccc(Cl)c3cccc1c23.
What is the InChIKey of 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione?
The InChIKey is ZFFGRGJGBKKIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(16)14-15-12(8)17/h1-5H,(H,14,16)(H,15,17).
What are the key properties of 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione?
4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione has a molecular weight of 246.65 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11,12-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-10,13-dione is sourced from PubChem (CID 70632446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).