CID 145175450

C13H15BN2O2S — CID 145175450

IUPAC—
SMILES[B]c1nc2cc(N(C)C(=O)OC(C)(C)C)ccc2s1
InChIInChI=1S/C13H15BN2O2S/c1-13(2,3)18-12(17)16(4)8-5-6-10-9(7-8)15-11(14)19-10/h5-7H,1-4H3
InChIKeyYHDVDLPALNCSKB-UHFFFAOYSA-N
MW274.15 g/mol
LogP2.46
Rot. Bonds1

About CID 145175450

CID 145175450 (PubChem CID 145175450) has the molecular formula C13H15BN2O2S and a molecular weight of 274.15 g/mol.

Molecular Properties

Compound NameCID 145175450
PubChem CID145175450
Molecular FormulaC13H15BN2O2S
Molecular Weight274.15 g/mol
Exact Mass274.09
IUPAC Name—
SMILES[B]c1nc2cc(N(C)C(=O)OC(C)(C)C)ccc2s1
InChIInChI=1S/C13H15BN2O2S/c1-13(2,3)18-12(17)16(4)8-5-6-10-9(7-8)15-11(14)19-10/h5-7H,1-4H3
InChIKeyYHDVDLPALNCSKB-UHFFFAOYSA-N
XLogP2.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 145175450?
The IUPAC name of CID 145175450 (CID 145175450) is not available.
What is the SMILES notation for CID 145175450?
The canonical SMILES for CID 145175450 is [B]c1nc2cc(N(C)C(=O)OC(C)(C)C)ccc2s1.
What is the InChIKey of CID 145175450?
The InChIKey is YHDVDLPALNCSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN2O2S/c1-13(2,3)18-12(17)16(4)8-5-6-10-9(7-8)15-11(14)19-10/h5-7H,1-4H3.
What are the key properties of CID 145175450?
CID 145175450 has a molecular weight of 274.15 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145175450 is sourced from PubChem (CID 145175450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).