4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

C18H13ClN4O2 — CID 19916181

IUPAC4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1cc(C)c2c(n1)nn1c(C(=O)O)cc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C18H13ClN4O2/c1-9-7-10(2)20-16-15(9)17-21-13(11-3-5-12(19)6-4-11)8-14(18(24)25)23(17)22-16/h3-8H,1-2H3,(H,24,25)
InChIKeyVZKVTNWOMJZHQX-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.91
Rot. Bonds2

About 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (PubChem CID 19916181) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
PubChem CID19916181
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1cc(C)c2c(n1)nn1c(C(=O)O)cc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C18H13ClN4O2/c1-9-7-10(2)20-16-15(9)17-21-13(11-3-5-12(19)6-4-11)8-14(18(24)25)23(17)22-16/h3-8H,1-2H3,(H,24,25)
InChIKeyVZKVTNWOMJZHQX-UHFFFAOYSA-N
XLogP3.91
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 19916181) is 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is Cc1cc(C)c2c(n1)nn1c(C(=O)O)cc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The InChIKey is VZKVTNWOMJZHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c1-9-7-10(2)20-16-15(9)17-21-13(11-3-5-12(19)6-4-11)8-14(18(24)25)23(17)22-16/h3-8H,1-2H3,(H,24,25).
What are the key properties of 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid has a molecular weight of 352.78 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is sourced from PubChem (CID 19916181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).