CID 166118429

C14H16BN3O3 — CID 166118429

IUPAC—
SMILES[B]c1ccc2c(c1)n(C)c(=O)n2C(C=O)CCC(=O)NC
InChIInChI=1S/C14H16BN3O3/c1-16-13(20)6-4-10(8-19)18-11-5-3-9(15)7-12(11)17(2)14(18)21/h3,5,7-8,10H,4,6H2,1-2H3,(H,16,20)
InChIKeyKGYCVZCHTDOAGT-UHFFFAOYSA-N
MW285.11 g/mol
LogP-0.60
Rot. Bonds5

About CID 166118429

CID 166118429 (PubChem CID 166118429) has the molecular formula C14H16BN3O3 and a molecular weight of 285.11 g/mol.

Molecular Properties

Compound NameCID 166118429
PubChem CID166118429
Molecular FormulaC14H16BN3O3
Molecular Weight285.11 g/mol
Exact Mass285.13
IUPAC Name—
SMILES[B]c1ccc2c(c1)n(C)c(=O)n2C(C=O)CCC(=O)NC
InChIInChI=1S/C14H16BN3O3/c1-16-13(20)6-4-10(8-19)18-11-5-3-9(15)7-12(11)17(2)14(18)21/h3,5,7-8,10H,4,6H2,1-2H3,(H,16,20)
InChIKeyKGYCVZCHTDOAGT-UHFFFAOYSA-N
XLogP-0.60
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166118429?
The IUPAC name of CID 166118429 (CID 166118429) is not available.
What is the SMILES notation for CID 166118429?
The canonical SMILES for CID 166118429 is [B]c1ccc2c(c1)n(C)c(=O)n2C(C=O)CCC(=O)NC.
What is the InChIKey of CID 166118429?
The InChIKey is KGYCVZCHTDOAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BN3O3/c1-16-13(20)6-4-10(8-19)18-11-5-3-9(15)7-12(11)17(2)14(18)21/h3,5,7-8,10H,4,6H2,1-2H3,(H,16,20).
What are the key properties of CID 166118429?
CID 166118429 has a molecular weight of 285.11 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166118429 is sourced from PubChem (CID 166118429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).