CID 123450451

C14H8BN2 — CID 123450451

IUPAC—
SMILESN#Cc1ccc([B]c2ccc(C#N)cc2)cc1
InChIInChI=1S/C14H8BN2/c16-9-11-1-5-13(6-2-11)15-14-7-3-12(10-17)4-8-14/h1-8H
InChIKeyIOGAEYCSNOKHCO-UHFFFAOYSA-N
MW215.04 g/mol
LogP1.08
Rot. Bonds2

About CID 123450451

CID 123450451 (PubChem CID 123450451) has the molecular formula C14H8BN2 and a molecular weight of 215.04 g/mol.

Molecular Properties

Compound NameCID 123450451
PubChem CID123450451
Molecular FormulaC14H8BN2
Molecular Weight215.04 g/mol
Exact Mass215.08
IUPAC Name—
SMILESN#Cc1ccc([B]c2ccc(C#N)cc2)cc1
InChIInChI=1S/C14H8BN2/c16-9-11-1-5-13(6-2-11)15-14-7-3-12(10-17)4-8-14/h1-8H
InChIKeyIOGAEYCSNOKHCO-UHFFFAOYSA-N
XLogP1.08
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;benzene-1,4-dicarbonitrile
CID 174336566
CID 139265768
CID 139265768
4-amino(13C)benzonitrile
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4-hydroxybenzonitrile
CID 53435365
(14N)benzonitrile
CID 102268532
azulene-6-carbonitrile
CID 91533837
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
bis(4-cyanophenyl)iodanium chloride
CID 172735512
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(2-sulfanylethynyl)benzonitrile
CID 101453739
4-hydroxysulfanylbenzonitrile
CID 67172799
bis(4-hydroxybenzonitrile);zirconium(2+);dichloride
CID 174392675

Frequently Asked Questions

What is the IUPAC name of CID 123450451?
The IUPAC name of CID 123450451 (CID 123450451) is not available.
What is the SMILES notation for CID 123450451?
The canonical SMILES for CID 123450451 is N#Cc1ccc([B]c2ccc(C#N)cc2)cc1.
What is the InChIKey of CID 123450451?
The InChIKey is IOGAEYCSNOKHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BN2/c16-9-11-1-5-13(6-2-11)15-14-7-3-12(10-17)4-8-14/h1-8H.
What are the key properties of CID 123450451?
CID 123450451 has a molecular weight of 215.04 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123450451 is sourced from PubChem (CID 123450451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).