CID 59773716

C18H17BNO — CID 59773716

IUPAC—
SMILESCCN1c2ccccc2[B]C1C1Cc2ccccc2C1=O
InChIInChI=1S/C18H17BNO/c1-2-20-16-10-6-5-9-15(16)19-18(20)14-11-12-7-3-4-8-13(12)17(14)21/h3-10,14,18H,2,11H2,1H3
InChIKeyIZJMTNMMSRPKMZ-UHFFFAOYSA-N
MW274.15 g/mol
LogP2.24
Rot. Bonds2

About CID 59773716

CID 59773716 (PubChem CID 59773716) has the molecular formula C18H17BNO and a molecular weight of 274.15 g/mol.

Molecular Properties

Compound NameCID 59773716
PubChem CID59773716
Molecular FormulaC18H17BNO
Molecular Weight274.15 g/mol
Exact Mass274.14
IUPAC Name—
SMILESCCN1c2ccccc2[B]C1C1Cc2ccccc2C1=O
InChIInChI=1S/C18H17BNO/c1-2-20-16-10-6-5-9-15(16)19-18(20)14-11-12-7-3-4-8-13(12)17(14)21/h3-10,14,18H,2,11H2,1H3
InChIKeyIZJMTNMMSRPKMZ-UHFFFAOYSA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.24
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 CID 59773716?
The IUPAC name of CID 59773716 (CID 59773716) is not available.
What is the SMILES notation for CID 59773716?
The canonical SMILES for CID 59773716 is CCN1c2ccccc2[B]C1C1Cc2ccccc2C1=O.
What is the InChIKey of CID 59773716?
The InChIKey is IZJMTNMMSRPKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BNO/c1-2-20-16-10-6-5-9-15(16)19-18(20)14-11-12-7-3-4-8-13(12)17(14)21/h3-10,14,18H,2,11H2,1H3.
What are the key properties of CID 59773716?
CID 59773716 has a molecular weight of 274.15 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59773716 is sourced from PubChem (CID 59773716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).