1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol

C8H9ClN2O4 — CID 112560608

IUPAC1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
SMILESO=[N+]([O-])c1ncccc1OCC(O)CCl
InChIInChI=1S/C8H9ClN2O4/c9-4-6(12)5-15-7-2-1-3-10-8(7)11(13)14/h1-3,6,12H,4-5H2
InChIKeyWPSDEZWPYNUSEU-UHFFFAOYSA-N
MW232.62 g/mol
LogP0.97
Rot. Bonds5

About 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol

1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol (PubChem CID 112560608) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
PubChem CID112560608
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Name1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
SMILESO=[N+]([O-])c1ncccc1OCC(O)CCl
InChIInChI=1S/C8H9ClN2O4/c9-4-6(12)5-15-7-2-1-3-10-8(7)11(13)14/h1-3,6,12H,4-5H2
InChIKeyWPSDEZWPYNUSEU-UHFFFAOYSA-N
XLogP0.97
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 50.97
H-Bond Donors ≤ 51
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-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
3-(2,2-diethoxyethoxy)-2-nitropyridine
CID 63628584
3-(3-bromo-2-phenylpropoxy)-2-nitropyridine
CID 65015898
3-chloro-1-(2-nitro-3-pyridinyl)propane-1,2-diol
CID 171862021
3-methoxy-2-nitropyridine
CID 556063
(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
CID 126825968
3-(cyclopropylmethoxy)-2-nitropyridine
CID 90078181
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
CID 103073721
3-decoxy-2-nitropyridine
CID 152620226
N-(2-methylpropyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3895625
2-chloro-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
CID 79764993

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol?
The IUPAC name of 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol (CID 112560608) is 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol is O=[N+]([O-])c1ncccc1OCC(O)CCl.
What is the InChIKey of 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol?
The InChIKey is WPSDEZWPYNUSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O4/c9-4-6(12)5-15-7-2-1-3-10-8(7)11(13)14/h1-3,6,12H,4-5H2.
What are the key properties of 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol?
1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol has a molecular weight of 232.62 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol is sourced from PubChem (CID 112560608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).