3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile

C13H17N3 — CID 15999494

IUPAC3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile
SMILESCc1nn(CCC#N)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C13H17N3/c1-8-11-10(16(15-8)6-4-5-14)7-9-12(11)13(9,2)3/h9,12H,4,6-7H2,1-3H3
InChIKeyZLFSRLUJTCAXNT-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.40
Rot. Bonds2

About 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile

3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile (PubChem CID 15999494) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile.

Molecular Properties

Compound Name3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile
PubChem CID15999494
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile
SMILESCc1nn(CCC#N)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C13H17N3/c1-8-11-10(16(15-8)6-4-5-14)7-9-12(11)13(9,2)3/h9,12H,4,6-7H2,1-3H3
InChIKeyZLFSRLUJTCAXNT-UHFFFAOYSA-N
XLogP2.40
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile?
The IUPAC name of 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile (CID 15999494) is 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile.
What is the SMILES notation for 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile?
The canonical SMILES for 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile is Cc1nn(CCC#N)c2c1C1C(C2)C1(C)C.
What is the InChIKey of 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile?
The InChIKey is ZLFSRLUJTCAXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-8-11-10(16(15-8)6-4-5-14)7-9-12(11)13(9,2)3/h9,12H,4,6-7H2,1-3H3.
What are the key properties of 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile?
3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile has a molecular weight of 215.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propanenitrile is sourced from PubChem (CID 15999494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).