4-dimethylboranylbenzonitrile

C9H10BN — CID 58436934

IUPAC4-dimethylboranylbenzonitrile
SMILESCB(C)c1ccc(C#N)cc1
InChIInChI=1S/C9H10BN/c1-10(2)9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
InChIKeyIDWGWQNPKKNTQR-UHFFFAOYSA-N
MW143.00 g/mol
LogP1.52
Rot. Bonds1

About 4-dimethylboranylbenzonitrile

4-dimethylboranylbenzonitrile (PubChem CID 58436934) has the molecular formula C9H10BN and a molecular weight of 143.00 g/mol. Its IUPAC name is 4-dimethylboranylbenzonitrile.

Molecular Properties

Compound Name4-dimethylboranylbenzonitrile
PubChem CID58436934
Molecular FormulaC9H10BN
Molecular Weight143.00 g/mol
Exact Mass143.09
IUPAC Name4-dimethylboranylbenzonitrile
SMILESCB(C)c1ccc(C#N)cc1
InChIInChI=1S/C9H10BN/c1-10(2)9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
InChIKeyIDWGWQNPKKNTQR-UHFFFAOYSA-N
XLogP1.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.00
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
4-[iodo(phenyl)boranyl]benzonitrile
CID 156741666
[4-(4-cyanophenoxy)phenyl]boronic acid
CID 23642221
4-methoxy(13C)benzonitrile
CID 175991125
CID 139265768
CID 139265768
4-amino(13C)benzonitrile
CID 10080388
4-hydroxybenzonitrile
CID 53435365
(4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid
CID 91827855
(14N)benzonitrile
CID 102268532
CID 123450451
CID 123450451
azulene-6-carbonitrile
CID 91533837
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270

Frequently Asked Questions

What is the IUPAC name of 4-dimethylboranylbenzonitrile?
The IUPAC name of 4-dimethylboranylbenzonitrile (CID 58436934) is 4-dimethylboranylbenzonitrile.
What is the SMILES notation for 4-dimethylboranylbenzonitrile?
The canonical SMILES for 4-dimethylboranylbenzonitrile is CB(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-dimethylboranylbenzonitrile?
The InChIKey is IDWGWQNPKKNTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BN/c1-10(2)9-5-3-8(7-11)4-6-9/h3-6H,1-2H3.
What are the key properties of 4-dimethylboranylbenzonitrile?
4-dimethylboranylbenzonitrile has a molecular weight of 143.00 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylboranylbenzonitrile is sourced from PubChem (CID 58436934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).