6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene

C16H20N4 — CID 136841536

IUPAC6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
SMILESCc1cccc(C2CCNc3c4c(nn32)NCCC4)c1
InChIInChI=1S/C16H20N4/c1-11-4-2-5-12(10-11)14-7-9-18-16-13-6-3-8-17-15(13)19-20(14)16/h2,4-5,10,14,18H,3,6-9H2,1H3,(H,17,19)
InChIKeyMSNVKTRKTSFNMK-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.95
Rot. Bonds1

About 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene

6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene (PubChem CID 136841536) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene.

Molecular Properties

Compound Name6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
PubChem CID136841536
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
SMILESCc1cccc(C2CCNc3c4c(nn32)NCCC4)c1
InChIInChI=1S/C16H20N4/c1-11-4-2-5-12(10-11)14-7-9-18-16-13-6-3-8-17-15(13)19-20(14)16/h2,4-5,10,14,18H,3,6-9H2,1H3,(H,17,19)
InChIKeyMSNVKTRKTSFNMK-UHFFFAOYSA-N
XLogP2.95
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
The IUPAC name of 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene (CID 136841536) is 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene.
What is the SMILES notation for 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
The canonical SMILES for 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene is Cc1cccc(C2CCNc3c4c(nn32)NCCC4)c1.
What is the InChIKey of 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
The InChIKey is MSNVKTRKTSFNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-11-4-2-5-12(10-11)14-7-9-18-16-13-6-3-8-17-15(13)19-20(14)16/h2,4-5,10,14,18H,3,6-9H2,1H3,(H,17,19).
What are the key properties of 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene has a molecular weight of 268.36 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene is sourced from PubChem (CID 136841536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).