CID 20595767

C14H16BNO4 — CID 20595767

IUPAC—
SMILES[B]C(=O)NC(Cc1ccccc1)C(=O)CC(=O)OCC
InChIInChI=1S/C14H16BNO4/c1-2-20-13(18)9-12(17)11(16-14(15)19)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,19)
InChIKeyFTMVQDNWNBMPSY-UHFFFAOYSA-N
MW273.10 g/mol
LogP1.00
Rot. Bonds7

About CID 20595767

CID 20595767 (PubChem CID 20595767) has the molecular formula C14H16BNO4 and a molecular weight of 273.10 g/mol.

Molecular Properties

Compound NameCID 20595767
PubChem CID20595767
Molecular FormulaC14H16BNO4
Molecular Weight273.10 g/mol
Exact Mass273.12
IUPAC Name—
SMILES[B]C(=O)NC(Cc1ccccc1)C(=O)CC(=O)OCC
InChIInChI=1S/C14H16BNO4/c1-2-20-13(18)9-12(17)11(16-14(15)19)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,19)
InChIKeyFTMVQDNWNBMPSY-UHFFFAOYSA-N
XLogP1.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 20595767?
The IUPAC name of CID 20595767 (CID 20595767) is not available.
What is the SMILES notation for CID 20595767?
The canonical SMILES for CID 20595767 is [B]C(=O)NC(Cc1ccccc1)C(=O)CC(=O)OCC.
What is the InChIKey of CID 20595767?
The InChIKey is FTMVQDNWNBMPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO4/c1-2-20-13(18)9-12(17)11(16-14(15)19)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,19).
What are the key properties of CID 20595767?
CID 20595767 has a molecular weight of 273.10 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20595767 is sourced from PubChem (CID 20595767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).