3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol

C8H9ClN2O5 — CID 171862433

IUPAC3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol
SMILESO=[N+]([O-])c1nc(C(O)C(O)CCl)ccc1O
InChIInChI=1S/C8H9ClN2O5/c9-3-6(13)7(14)4-1-2-5(12)8(10-4)11(15)16/h1-2,6-7,12-14H,3H2
InChIKeyGWXMDVINVWPYKN-UHFFFAOYSA-N
MW248.62 g/mol
LogP0.33
Rot. Bonds4

About 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol

3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol (PubChem CID 171862433) has the molecular formula C8H9ClN2O5 and a molecular weight of 248.62 g/mol. Its IUPAC name is 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol
PubChem CID171862433
Molecular FormulaC8H9ClN2O5
Molecular Weight248.62 g/mol
Exact Mass248.02
IUPAC Name3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol
SMILESO=[N+]([O-])c1nc(C(O)C(O)CCl)ccc1O
InChIInChI=1S/C8H9ClN2O5/c9-3-6(13)7(14)4-1-2-5(12)8(10-4)11(15)16/h1-2,6-7,12-14H,3H2
InChIKeyGWXMDVINVWPYKN-UHFFFAOYSA-N
XLogP0.33
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.62
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-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

3-chloro-1-(6-chloro-5-hydroxy-2-pyridinyl)propane-1,2-diol
CID 171863141
benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate
CID 171888825
3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol
CID 171862025
3-chloro-1-(2-nitro-3-pyridinyl)propane-1,2-diol
CID 171862021
6-(5-chloro-2-fluorophenyl)-2-nitropyridin-3-ol
CID 162441518
1-(5-amino-6-chloro-2-pyridinyl)-3-chloropropane-1,2-diol
CID 171861679
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
3-chloro-1-(6-fluoro-2-pyridinyl)propane-1,2-diol
CID 171861504
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
CID 171862483
2-(5-bromo-6-nitro-2-pyridinyl)-2-hydroxyacetic acid
CID 118808134
ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate
CID 133096630

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol (CID 171862433) is 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol is O=[N+]([O-])c1nc(C(O)C(O)CCl)ccc1O.
What is the InChIKey of 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol?
The InChIKey is GWXMDVINVWPYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O5/c9-3-6(13)7(14)4-1-2-5(12)8(10-4)11(15)16/h1-2,6-7,12-14H,3H2.
What are the key properties of 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol?
3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol has a molecular weight of 248.62 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol is sourced from PubChem (CID 171862433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).