1,3-benzoselenazole-2-carbonitrile

C8H4N2Se — CID 87875766

IUPAC1,3-benzoselenazole-2-carbonitrile
SMILESN#Cc1nc2ccccc2[se]1
InChIInChI=1S/C8H4N2Se/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H
InChIKeyFQPMVSRDOJKQPP-UHFFFAOYSA-N
MW207.09 g/mol
LogP1.16
Rot. Bonds

About 1,3-benzoselenazole-2-carbonitrile

1,3-benzoselenazole-2-carbonitrile (PubChem CID 87875766) has the molecular formula C8H4N2Se and a molecular weight of 207.09 g/mol. Its IUPAC name is 1,3-benzoselenazole-2-carbonitrile.

Molecular Properties

Compound Name1,3-benzoselenazole-2-carbonitrile
PubChem CID87875766
Molecular FormulaC8H4N2Se
Molecular Weight207.09 g/mol
Exact Mass207.95
IUPAC Name1,3-benzoselenazole-2-carbonitrile
SMILESN#Cc1nc2ccccc2[se]1
InChIInChI=1S/C8H4N2Se/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H
InChIKeyFQPMVSRDOJKQPP-UHFFFAOYSA-N
XLogP1.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.09
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoselenazole-2-carbonitrile?
The IUPAC name of 1,3-benzoselenazole-2-carbonitrile (CID 87875766) is 1,3-benzoselenazole-2-carbonitrile.
What is the SMILES notation for 1,3-benzoselenazole-2-carbonitrile?
The canonical SMILES for 1,3-benzoselenazole-2-carbonitrile is N#Cc1nc2ccccc2[se]1.
What is the InChIKey of 1,3-benzoselenazole-2-carbonitrile?
The InChIKey is FQPMVSRDOJKQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2Se/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H.
What are the key properties of 1,3-benzoselenazole-2-carbonitrile?
1,3-benzoselenazole-2-carbonitrile has a molecular weight of 207.09 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoselenazole-2-carbonitrile is sourced from PubChem (CID 87875766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).