oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate

C12H13ClN2O5 — CID 103916946

IUPACoxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate
SMILESO=C(OCC1CCCCO1)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C12H13ClN2O5/c13-11-10(5-8(6-14-11)15(17)18)12(16)20-7-9-3-1-2-4-19-9/h5-6,9H,1-4,7H2
InChIKeyPZMBXYVTGFNUPL-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.37
Rot. Bonds4

About oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate

oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate (PubChem CID 103916946) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate
PubChem CID103916946
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Nameoxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate
SMILESO=C(OCC1CCCCO1)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C12H13ClN2O5/c13-11-10(5-8(6-14-11)15(17)18)12(16)20-7-9-3-1-2-4-19-9/h5-6,9H,1-4,7H2
InChIKeyPZMBXYVTGFNUPL-UHFFFAOYSA-N
XLogP2.37
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate?
The IUPAC name of oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate (CID 103916946) is oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate is O=C(OCC1CCCCO1)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate?
The InChIKey is PZMBXYVTGFNUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-11-10(5-8(6-14-11)15(17)18)12(16)20-7-9-3-1-2-4-19-9/h5-6,9H,1-4,7H2.
What are the key properties of oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate?
oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate has a molecular weight of 300.70 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 103916946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).