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

C8H9ClN2O4 — CID 171862025

IUPAC3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CCl)nc1
InChIInChI=1S/C8H9ClN2O4/c9-3-7(12)8(13)6-2-1-5(4-10-6)11(14)15/h1-2,4,7-8,12-13H,3H2
InChIKeyLZHDKLGNPKQKJE-UHFFFAOYSA-N
MW232.62 g/mol
LogP0.62
Rot. Bonds4

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

3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol (PubChem CID 171862025) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is 3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol
PubChem CID171862025
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Name3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CCl)nc1
InChIInChI=1S/C8H9ClN2O4/c9-3-7(12)8(13)6-2-1-5(4-10-6)11(14)15/h1-2,4,7-8,12-13H,3H2
InChIKeyLZHDKLGNPKQKJE-UHFFFAOYSA-N
XLogP0.62
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874083
3,4-dihydroxy-4-(5-nitro-2-pyridinyl)butanamide
CID 171899165
3-chloro-1-(5-hydroxy-6-nitro-2-pyridinyl)propane-1,2-diol
CID 171862433
3-(5-nitro-2-pyridinyl)butan-2-amine
CID 63198306
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200
1-[5-(4-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940555
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271501
3-chloro-1-(2-nitro-3-pyridinyl)propane-1,2-diol
CID 171862021
2-(5-nitro-2-pyridinyl)pentan-3-amine
CID 63550334
(1R)-2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271925

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol (CID 171862025) is 3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol is O=[N+]([O-])c1ccc(C(O)C(O)CCl)nc1.
What is the InChIKey of 3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol?
The InChIKey is LZHDKLGNPKQKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O4/c9-3-7(12)8(13)6-2-1-5(4-10-6)11(14)15/h1-2,4,7-8,12-13H,3H2.
What are the key properties of 3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol?
3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol has a molecular weight of 232.62 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol is sourced from PubChem (CID 171862025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).