1,2,3-benzoxadiazole-5-carbonitrile

C7H3N3O — CID 83815223

IUPAC1,2,3-benzoxadiazole-5-carbonitrile
SMILESN#Cc1ccc2onnc2c1
InChIInChI=1S/C7H3N3O/c8-4-5-1-2-7-6(3-5)9-10-11-7/h1-3H
InChIKeyAGRGUJWPOGOABB-UHFFFAOYSA-N
MW145.12 g/mol
LogP1.09
Rot. Bonds

About 1,2,3-benzoxadiazole-5-carbonitrile

1,2,3-benzoxadiazole-5-carbonitrile (PubChem CID 83815223) has the molecular formula C7H3N3O and a molecular weight of 145.12 g/mol. Its IUPAC name is 1,2,3-benzoxadiazole-5-carbonitrile.

Molecular Properties

Compound Name1,2,3-benzoxadiazole-5-carbonitrile
PubChem CID83815223
Molecular FormulaC7H3N3O
Molecular Weight145.12 g/mol
Exact Mass145.03
IUPAC Name1,2,3-benzoxadiazole-5-carbonitrile
SMILESN#Cc1ccc2onnc2c1
InChIInChI=1S/C7H3N3O/c8-4-5-1-2-7-6(3-5)9-10-11-7/h1-3H
InChIKeyAGRGUJWPOGOABB-UHFFFAOYSA-N
XLogP1.09
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.12
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,3-benzoxadiazole-6-carbonitrile
CID 83815222
benzo[c]cinnoline-3-carbonitrile
CID 169092864
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile
CID 68700136
2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile
CID 59035286
2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile
CID 141046607
2,3-dimethylquinoxaline-6-carbonitrile
CID 45099880
azane;benzene-1,4-dicarbonitrile
CID 174336566
8-cyanodibenzofuran-2-carboxamide
CID 69260878
benzo[b][1]benzoxepine-3,8-dicarbonitrile
CID 13158315
2-chloro-1-benzofuran-5-carbonitrile
CID 54043568
1,3-benzothiazole-5-carbonitrile
CID 10702104
8-methyldibenzofuran-2-carbonitrile
CID 118232593

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzoxadiazole-5-carbonitrile?
The IUPAC name of 1,2,3-benzoxadiazole-5-carbonitrile (CID 83815223) is 1,2,3-benzoxadiazole-5-carbonitrile.
What is the SMILES notation for 1,2,3-benzoxadiazole-5-carbonitrile?
The canonical SMILES for 1,2,3-benzoxadiazole-5-carbonitrile is N#Cc1ccc2onnc2c1.
What is the InChIKey of 1,2,3-benzoxadiazole-5-carbonitrile?
The InChIKey is AGRGUJWPOGOABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O/c8-4-5-1-2-7-6(3-5)9-10-11-7/h1-3H.
What are the key properties of 1,2,3-benzoxadiazole-5-carbonitrile?
1,2,3-benzoxadiazole-5-carbonitrile has a molecular weight of 145.12 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzoxadiazole-5-carbonitrile is sourced from PubChem (CID 83815223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).