CID 162096257

C37H35BBrN2O8 — CID 162096257

IUPAC—
SMILESCCOC(=O)c1ccc(Br)c(-c2ccccn2)c1.CCOC(=O)c1cccc(-c2ccccn2)c1.CCOC(=O)c1cccc(O[B]O)c1
InChIInChI=1S/C14H12BrNO2.C14H13NO2.C9H10BO4/c1-2-18-14(17)10-6-7-12(15)11(9-10)13-5-3-4-8-16-13;1-2-17-14(16)12-7-5-6-11(10-12)13-8-3-4-9-15-13;1-2-13-9(11)7-4-3-5-8(6-7)14-10-12/h3-9H,2H2,1H3;3-10H,2H2,1H3;3-6,12H,2H2,1H3
InChIKeyZNKHMJXILKZBRO-UHFFFAOYSA-N
MW726.41 g/mol
LogP7.38
Rot. Bonds10

About CID 162096257

CID 162096257 (PubChem CID 162096257) has the molecular formula C37H35BBrN2O8 and a molecular weight of 726.41 g/mol.

Molecular Properties

Compound NameCID 162096257
PubChem CID162096257
Molecular FormulaC37H35BBrN2O8
Molecular Weight726.41 g/mol
Exact Mass725.17
IUPAC Name—
SMILESCCOC(=O)c1ccc(Br)c(-c2ccccn2)c1.CCOC(=O)c1cccc(-c2ccccn2)c1.CCOC(=O)c1cccc(O[B]O)c1
InChIInChI=1S/C14H12BrNO2.C14H13NO2.C9H10BO4/c1-2-18-14(17)10-6-7-12(15)11(9-10)13-5-3-4-8-16-13;1-2-17-14(16)12-7-5-6-11(10-12)13-8-3-4-9-15-13;1-2-13-9(11)7-4-3-5-8(6-7)14-10-12/h3-9H,2H2,1H3;3-10H,2H2,1H3;3-6,12H,2H2,1H3
InChIKeyZNKHMJXILKZBRO-UHFFFAOYSA-N
XLogP7.38
TPSA134.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.41
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 162096257 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 162096257?
The IUPAC name of CID 162096257 (CID 162096257) is not available.
What is the SMILES notation for CID 162096257?
The canonical SMILES for CID 162096257 is CCOC(=O)c1ccc(Br)c(-c2ccccn2)c1.CCOC(=O)c1cccc(-c2ccccn2)c1.CCOC(=O)c1cccc(O[B]O)c1.
What is the InChIKey of CID 162096257?
The InChIKey is ZNKHMJXILKZBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2.C14H13NO2.C9H10BO4/c1-2-18-14(17)10-6-7-12(15)11(9-10)13-5-3-4-8-16-13;1-2-17-14(16)12-7-5-6-11(10-12)13-8-3-4-9-15-13;1-2-13-9(11)7-4-3-5-8(6-7)14-10-12/h3-9H,2H2,1H3;3-10H,2H2,1H3;3-6,12H,2H2,1H3.
What are the key properties of CID 162096257?
CID 162096257 has a molecular weight of 726.41 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162096257 is sourced from PubChem (CID 162096257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).