CID 20725735

C15H15BN2O2 — CID 20725735

IUPAC—
SMILES[B]CCN1C2=C(C(=O)c3ccccc3C2=O)N(C)C1C
InChIInChI=1S/C15H15BN2O2/c1-9-17(2)12-13(18(9)8-7-16)15(20)11-6-4-3-5-10(11)14(12)19/h3-6,9H,7-8H2,1-2H3
InChIKeyJWAUILPGJWVZPP-UHFFFAOYSA-N
MW266.11 g/mol
LogP1.46
Rot. Bonds2

About CID 20725735

CID 20725735 (PubChem CID 20725735) has the molecular formula C15H15BN2O2 and a molecular weight of 266.11 g/mol.

Molecular Properties

Compound NameCID 20725735
PubChem CID20725735
Molecular FormulaC15H15BN2O2
Molecular Weight266.11 g/mol
Exact Mass266.12
IUPAC Name—
SMILES[B]CCN1C2=C(C(=O)c3ccccc3C2=O)N(C)C1C
InChIInChI=1S/C15H15BN2O2/c1-9-17(2)12-13(18(9)8-7-16)15(20)11-6-4-3-5-10(11)14(12)19/h3-6,9H,7-8H2,1-2H3
InChIKeyJWAUILPGJWVZPP-UHFFFAOYSA-N
XLogP1.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 20725735?
The IUPAC name of CID 20725735 (CID 20725735) is not available.
What is the SMILES notation for CID 20725735?
The canonical SMILES for CID 20725735 is [B]CCN1C2=C(C(=O)c3ccccc3C2=O)N(C)C1C.
What is the InChIKey of CID 20725735?
The InChIKey is JWAUILPGJWVZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BN2O2/c1-9-17(2)12-13(18(9)8-7-16)15(20)11-6-4-3-5-10(11)14(12)19/h3-6,9H,7-8H2,1-2H3.
What are the key properties of CID 20725735?
CID 20725735 has a molecular weight of 266.11 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20725735 is sourced from PubChem (CID 20725735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).