oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate

C10H9ClN2O5 — CID 114047981

IUPACoxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate
SMILESO=C(OC1CCOC1)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H9ClN2O5/c11-9-8(3-6(4-12-9)13(15)16)10(14)18-7-1-2-17-5-7/h3-4,7H,1-2,5H2
InChIKeyVHDBTASEDQMWTG-UHFFFAOYSA-N
MW272.64 g/mol
LogP1.59
Rot. Bonds3

About oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate

oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate (PubChem CID 114047981) has the molecular formula C10H9ClN2O5 and a molecular weight of 272.64 g/mol. Its IUPAC name is oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate
PubChem CID114047981
Molecular FormulaC10H9ClN2O5
Molecular Weight272.64 g/mol
Exact Mass272.02
IUPAC Nameoxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate
SMILESO=C(OC1CCOC1)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H9ClN2O5/c11-9-8(3-6(4-12-9)13(15)16)10(14)18-7-1-2-17-5-7/h3-4,7H,1-2,5H2
InChIKeyVHDBTASEDQMWTG-UHFFFAOYSA-N
XLogP1.59
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.64
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate
CID 103916946
[(3S)-oxolan-3-yl] 4-bromo-2-nitrobenzoate
CID 96565280
(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
CID 160721887
[(3R)-oxolan-3-yl] 2-chlorobenzoate
CID 95615058
[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate
CID 96519556
2-amino-5-nitro-N-(oxolan-3-yl)pyridine-3-carboxamide
CID 104599368
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
2-chloro-N-(dicyclopropylmethyl)-5-nitropyridine-3-carboxamide
CID 103803498
oxolan-3-yl 2-amino-4-chlorobenzoate
CID 63557456
oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate
CID 102608671
oxolan-3-yl 6-chloropyridazine-3-carboxylate
CID 63839685
[(3S)-oxolan-3-yl] N-(4-nitrophenyl)carbamate
CID 20775674

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate?
The IUPAC name of oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate (CID 114047981) is oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate.
What is the SMILES notation for oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate?
The canonical SMILES for oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate is O=C(OC1CCOC1)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate?
The InChIKey is VHDBTASEDQMWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5/c11-9-8(3-6(4-12-9)13(15)16)10(14)18-7-1-2-17-5-7/h3-4,7H,1-2,5H2.
What are the key properties of oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate?
oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate has a molecular weight of 272.64 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 114047981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).