CID 155702355

C6H2B3BrN2O3 — CID 155702355

IUPAC—
SMILES[B]C([B])([B])Oc1cnc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H2B3BrN2O3/c7-6(8,9)15-4-2-11-5(10)1-3(4)12(13)14/h1-2H
InChIKeyNRDOOSGIDZHAJC-UHFFFAOYSA-N
MW262.43 g/mol
LogP0.25
Rot. Bonds3

About CID 155702355

CID 155702355 (PubChem CID 155702355) has the molecular formula C6H2B3BrN2O3 and a molecular weight of 262.43 g/mol.

Molecular Properties

Compound NameCID 155702355
PubChem CID155702355
Molecular FormulaC6H2B3BrN2O3
Molecular Weight262.43 g/mol
Exact Mass261.95
IUPAC Name—
SMILES[B]C([B])([B])Oc1cnc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H2B3BrN2O3/c7-6(8,9)15-4-2-11-5(10)1-3(4)12(13)14/h1-2H
InChIKeyNRDOOSGIDZHAJC-UHFFFAOYSA-N
XLogP0.25
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.43
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 155702355 with MolForge

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

Launch Full Analysis

Related Compounds

CID 164551635
CID 164551635
(6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate
CID 175311047
2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine
CID 164986549
2-bromo-4-nitro-5-(trifluoromethylsulfanyl)pyridine
CID 119013174
2-bromo-4-nitro-5-(triazol-2-yl)pyridine
CID 156539643
2-bromo-5-nitropyridine-4-carbonitrile
CID 119024945
2-bromo-4-(difluoromethyl)-5-nitropyridine
CID 119024108
[4-nitro-5-(trifluoromethoxy)-2-pyridinyl]methanamine
CID 133085678
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
2-bromo-5-nitro-N-(trideuteriomethyl)pyridin-4-amine
CID 178122513
2-bromo-5-nitro-4-piperidin-1-ylpyridine
CID 137390842
2-bromo-5-(trifluoromethoxy)pyridine-4-carbaldehyde
CID 119015810

Frequently Asked Questions

What is the IUPAC name of CID 155702355?
The IUPAC name of CID 155702355 (CID 155702355) is not available.
What is the SMILES notation for CID 155702355?
The canonical SMILES for CID 155702355 is [B]C([B])([B])Oc1cnc(Br)cc1[N+](=O)[O-].
What is the InChIKey of CID 155702355?
The InChIKey is NRDOOSGIDZHAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2B3BrN2O3/c7-6(8,9)15-4-2-11-5(10)1-3(4)12(13)14/h1-2H.
What are the key properties of CID 155702355?
CID 155702355 has a molecular weight of 262.43 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155702355 is sourced from PubChem (CID 155702355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).