12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile

C17H10ClN5 — CID 58034305

IUPAC12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile
SMILESCc1nn2c(ncc3cc(-c4ccccc4)c(Cl)nc32)c1C#N
InChIInChI=1S/C17H10ClN5/c1-10-14(8-19)17-20-9-12-7-13(11-5-3-2-4-6-11)15(18)21-16(12)23(17)22-10/h2-7,9H,1H3
InChIKeyFMSPIWLFTSWTNW-UHFFFAOYSA-N
MW319.76 g/mol
LogP3.78
Rot. Bonds1

About 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile

12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile (PubChem CID 58034305) has the molecular formula C17H10ClN5 and a molecular weight of 319.76 g/mol. Its IUPAC name is 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile.

Molecular Properties

Compound Name12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile
PubChem CID58034305
Molecular FormulaC17H10ClN5
Molecular Weight319.76 g/mol
Exact Mass319.06
IUPAC Name12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile
SMILESCc1nn2c(ncc3cc(-c4ccccc4)c(Cl)nc32)c1C#N
InChIInChI=1S/C17H10ClN5/c1-10-14(8-19)17-20-9-12-7-13(11-5-3-2-4-6-11)15(18)21-16(12)23(17)22-10/h2-7,9H,1H3
InChIKeyFMSPIWLFTSWTNW-UHFFFAOYSA-N
XLogP3.78
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile?
The IUPAC name of 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile (CID 58034305) is 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile.
What is the SMILES notation for 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile?
The canonical SMILES for 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile is Cc1nn2c(ncc3cc(-c4ccccc4)c(Cl)nc32)c1C#N.
What is the InChIKey of 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile?
The InChIKey is FMSPIWLFTSWTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN5/c1-10-14(8-19)17-20-9-12-7-13(11-5-3-2-4-6-11)15(18)21-16(12)23(17)22-10/h2-7,9H,1H3.
What are the key properties of 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile?
12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile has a molecular weight of 319.76 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-5-carbonitrile is sourced from PubChem (CID 58034305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).