11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H9Cl2N5O — CID 43864427

IUPAC11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1cc2c(cnc3ncnn32)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C15H9Cl2N5O/c1-8-5-12-9(6-18-15-19-7-20-22(12)15)14(23)21(8)11-4-2-3-10(16)13(11)17/h2-7H,1H3
InChIKeyCVJAQCQDMPOONB-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.04
Rot. Bonds1

About 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864427) has the molecular formula C15H9Cl2N5O and a molecular weight of 346.18 g/mol. Its IUPAC name is 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864427
Molecular FormulaC15H9Cl2N5O
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Name11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1cc2c(cnc3ncnn32)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C15H9Cl2N5O/c1-8-5-12-9(6-18-15-19-7-20-22(12)15)14(23)21(8)11-4-2-3-10(16)13(11)17/h2-7H,1H3
InChIKeyCVJAQCQDMPOONB-UHFFFAOYSA-N
XLogP3.04
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864427) is 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1cc2c(cnc3ncnn32)c(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is CVJAQCQDMPOONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N5O/c1-8-5-12-9(6-18-15-19-7-20-22(12)15)14(23)21(8)11-4-2-3-10(16)13(11)17/h2-7H,1H3.
What are the key properties of 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 346.18 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dichlorophenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 43864427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).