CID 88545472

C14H13BBrN3O2 — CID 88545472

IUPAC—
SMILES[B]N1C[C@H](C#N)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H13BBrN3O2/c15-19-8-9(6-17)5-12(19)14(21)18-7-13(20)10-1-3-11(16)4-2-10/h1-4,9,12H,5,7-8H2,(H,18,21)/t9-,12-/m0/s1
InChIKeyAEOGVBZMWXDLRO-CABZTGNLSA-N
MW345.99 g/mol
LogP1.05
Rot. Bonds4

About CID 88545472

CID 88545472 (PubChem CID 88545472) has the molecular formula C14H13BBrN3O2 and a molecular weight of 345.99 g/mol.

Molecular Properties

Compound NameCID 88545472
PubChem CID88545472
Molecular FormulaC14H13BBrN3O2
Molecular Weight345.99 g/mol
Exact Mass345.03
IUPAC Name—
SMILES[B]N1C[C@H](C#N)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H13BBrN3O2/c15-19-8-9(6-17)5-12(19)14(21)18-7-13(20)10-1-3-11(16)4-2-10/h1-4,9,12H,5,7-8H2,(H,18,21)/t9-,12-/m0/s1
InChIKeyAEOGVBZMWXDLRO-CABZTGNLSA-N
XLogP1.05
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.99
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 88545472 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88545472?
The IUPAC name of CID 88545472 (CID 88545472) is not available.
What is the SMILES notation for CID 88545472?
The canonical SMILES for CID 88545472 is [B]N1C[C@H](C#N)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of CID 88545472?
The InChIKey is AEOGVBZMWXDLRO-CABZTGNLSA-N. The full InChI is InChI=1S/C14H13BBrN3O2/c15-19-8-9(6-17)5-12(19)14(21)18-7-13(20)10-1-3-11(16)4-2-10/h1-4,9,12H,5,7-8H2,(H,18,21)/t9-,12-/m0/s1.
What are the key properties of CID 88545472?
CID 88545472 has a molecular weight of 345.99 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88545472 is sourced from PubChem (CID 88545472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).