CID 171789738

C10H15BBrN3O2 — CID 171789738

IUPAC—
SMILESCC.[B]C(C)Nc1ncc(Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H9BBrN3O2.C2H6/c1-4-6(10)3-11-8(12-5(2)9)7(4)13(14)15;1-2/h3,5H,1-2H3,(H,11,12);1-2H3
InChIKeyWAMRQLWFQHKNES-UHFFFAOYSA-N
MW299.97 g/mol
LogP3.01
Rot. Bonds3

About CID 171789738

CID 171789738 (PubChem CID 171789738) has the molecular formula C10H15BBrN3O2 and a molecular weight of 299.97 g/mol.

Molecular Properties

Compound NameCID 171789738
PubChem CID171789738
Molecular FormulaC10H15BBrN3O2
Molecular Weight299.97 g/mol
Exact Mass299.04
IUPAC Name—
SMILESCC.[B]C(C)Nc1ncc(Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H9BBrN3O2.C2H6/c1-4-6(10)3-11-8(12-5(2)9)7(4)13(14)15;1-2/h3,5H,1-2H3,(H,11,12);1-2H3
InChIKeyWAMRQLWFQHKNES-UHFFFAOYSA-N
XLogP3.01
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.97
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 171789738 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 171789738?
The IUPAC name of CID 171789738 (CID 171789738) is not available.
What is the SMILES notation for CID 171789738?
The canonical SMILES for CID 171789738 is CC.[B]C(C)Nc1ncc(Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of CID 171789738?
The InChIKey is WAMRQLWFQHKNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BBrN3O2.C2H6/c1-4-6(10)3-11-8(12-5(2)9)7(4)13(14)15;1-2/h3,5H,1-2H3,(H,11,12);1-2H3.
What are the key properties of CID 171789738?
CID 171789738 has a molecular weight of 299.97 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171789738 is sourced from PubChem (CID 171789738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).