3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile

C9H3N3 — CID 172543771

IUPAC3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile
SMILESN#Cc1cc2c3ncnc-3c-2c1
InChIInChI=1S/C9H3N3/c10-3-5-1-6-7(2-5)9-8(6)11-4-12-9/h1-2,4H
InChIKeyNGOCZRAXSHAQRR-UHFFFAOYSA-N
MW153.14 g/mol
LogP1.43
Rot. Bonds

About 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile

3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile (PubChem CID 172543771) has the molecular formula C9H3N3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile.

Molecular Properties

Compound Name3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile
PubChem CID172543771
Molecular FormulaC9H3N3
Molecular Weight153.14 g/mol
Exact Mass153.03
IUPAC Name3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile
SMILESN#Cc1cc2c3ncnc-3c-2c1
InChIInChI=1S/C9H3N3/c10-3-5-1-6-7(2-5)9-8(6)11-4-12-9/h1-2,4H
InChIKeyNGOCZRAXSHAQRR-UHFFFAOYSA-N
XLogP1.43
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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5,6-bis(3-fluorophenyl)pyridine-3-carbonitrile
CID 46313539
5,6-bis(2,6-dichlorophenyl)pyridine-3-carbonitrile
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CID 134629098
5-[4,6-bis(3,5-dicyanophenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
CID 102441956
2,6-diaminopyridine-4-carbonitrile
CID 55284821
3,5,9-triazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene
CID 172544070
6-amino-5-(1,3-oxazol-2-yl)pyridine-3-carbonitrile
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8-hydroxyquinoline-3,6-dicarbonitrile
CID 139640777
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CID 122185325

Frequently Asked Questions

What is the IUPAC name of 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile?
The IUPAC name of 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile (CID 172543771) is 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile.
What is the SMILES notation for 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile?
The canonical SMILES for 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile is N#Cc1cc2c3ncnc-3c-2c1.
What is the InChIKey of 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile?
The InChIKey is NGOCZRAXSHAQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3N3/c10-3-5-1-6-7(2-5)9-8(6)11-4-12-9/h1-2,4H.
What are the key properties of 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile?
3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile has a molecular weight of 153.14 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile is sourced from PubChem (CID 172543771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).