4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol

C9H10BrClN2O4 — CID 171892378

IUPAC4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(O)C(O)CCBr)cnc1Cl
InChIInChI=1S/C9H10BrClN2O4/c10-2-1-7(14)8(15)5-3-6(13(16)17)9(11)12-4-5/h3-4,7-8,14-15H,1-2H2
InChIKeyZTJCCZYIRUWGAH-UHFFFAOYSA-N
MW325.55 g/mol
LogP1.82
Rot. Bonds5

About 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol

4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol (PubChem CID 171892378) has the molecular formula C9H10BrClN2O4 and a molecular weight of 325.55 g/mol. Its IUPAC name is 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
PubChem CID171892378
Molecular FormulaC9H10BrClN2O4
Molecular Weight325.55 g/mol
Exact Mass323.95
IUPAC Name4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(O)C(O)CCBr)cnc1Cl
InChIInChI=1S/C9H10BrClN2O4/c10-2-1-7(14)8(15)5-3-6(13(16)17)9(11)12-4-5/h3-4,7-8,14-15H,1-2H2
InChIKeyZTJCCZYIRUWGAH-UHFFFAOYSA-N
XLogP1.82
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol 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

S-[4-(6-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876253
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
2-chloro-3-nitro-5-(1,2,2-trifluoroethyl)pyridine
CID 87510432
(1R)-1-(6-chloro-5-nitro-3-pyridinyl)-N-methylethanamine
CID 130699268
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
CID 171891473
4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol
CID 171891999
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
2-chloro-5-methyl-3-nitropyridine
CID 139082293

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol (CID 171892378) is 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol is O=[N+]([O-])c1cc(C(O)C(O)CCBr)cnc1Cl.
What is the InChIKey of 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol?
The InChIKey is ZTJCCZYIRUWGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O4/c10-2-1-7(14)8(15)5-3-6(13(16)17)9(11)12-4-5/h3-4,7-8,14-15H,1-2H2.
What are the key properties of 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol?
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol has a molecular weight of 325.55 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171892378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).