5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile

C13H14BNO — CID 143117457

IUPAC5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile
SMILESC=C(OCC)c1ccc2c(c1)CB(C#N)C2
InChIInChI=1S/C13H14BNO/c1-3-16-10(2)11-4-5-12-7-14(9-15)8-13(12)6-11/h4-6H,2-3,7-8H2,1H3
InChIKeyPFKNFWUUUSLNLV-UHFFFAOYSA-N
MW211.07 g/mol
LogP2.43
Rot. Bonds3

About 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile

5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile (PubChem CID 143117457) has the molecular formula C13H14BNO and a molecular weight of 211.07 g/mol. Its IUPAC name is 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile.

Molecular Properties

Compound Name5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile
PubChem CID143117457
Molecular FormulaC13H14BNO
Molecular Weight211.07 g/mol
Exact Mass211.12
IUPAC Name5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile
SMILESC=C(OCC)c1ccc2c(c1)CB(C#N)C2
InChIInChI=1S/C13H14BNO/c1-3-16-10(2)11-4-5-12-7-14(9-15)8-13(12)6-11/h4-6H,2-3,7-8H2,1H3
InChIKeyPFKNFWUUUSLNLV-UHFFFAOYSA-N
XLogP2.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.07
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile?
The IUPAC name of 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile (CID 143117457) is 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile.
What is the SMILES notation for 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile?
The canonical SMILES for 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile is C=C(OCC)c1ccc2c(c1)CB(C#N)C2.
What is the InChIKey of 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile?
The InChIKey is PFKNFWUUUSLNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO/c1-3-16-10(2)11-4-5-12-7-14(9-15)8-13(12)6-11/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile?
5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile has a molecular weight of 211.07 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethoxyethenyl)-1,3-dihydro-2-benzoborole-2-carbonitrile is sourced from PubChem (CID 143117457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).