11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile

C13H15N5 — CID 167172658

IUPAC11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile
SMILESCC(C)N1CCn2c(nc3cc(C#N)cnc32)C1
InChIInChI=1S/C13H15N5/c1-9(2)17-3-4-18-12(8-17)16-11-5-10(6-14)7-15-13(11)18/h5,7,9H,3-4,8H2,1-2H3
InChIKeyDIGFTSRRVJUENI-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.53
Rot. Bonds1

About 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile

11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile (PubChem CID 167172658) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile.

Molecular Properties

Compound Name11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile
PubChem CID167172658
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile
SMILESCC(C)N1CCn2c(nc3cc(C#N)cnc32)C1
InChIInChI=1S/C13H15N5/c1-9(2)17-3-4-18-12(8-17)16-11-5-10(6-14)7-15-13(11)18/h5,7,9H,3-4,8H2,1-2H3
InChIKeyDIGFTSRRVJUENI-UHFFFAOYSA-N
XLogP1.53
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile?
The IUPAC name of 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile (CID 167172658) is 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile.
What is the SMILES notation for 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile?
The canonical SMILES for 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile is CC(C)N1CCn2c(nc3cc(C#N)cnc32)C1.
What is the InChIKey of 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile?
The InChIKey is DIGFTSRRVJUENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-9(2)17-3-4-18-12(8-17)16-11-5-10(6-14)7-15-13(11)18/h5,7,9H,3-4,8H2,1-2H3.
What are the key properties of 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile?
11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile is sourced from PubChem (CID 167172658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).