methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate

C13H15FN2O5 — CID 58230921

IUPACmethyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2ncc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C13H15FN2O5/c1-20-13(17)8-2-4-10(5-3-8)21-12-11(14)6-9(7-15-12)16(18)19/h6-8,10H,2-5H2,1H3
InChIKeyCGXGZJOMFCPGQE-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.24
Rot. Bonds4

About methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate

methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate (PubChem CID 58230921) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
PubChem CID58230921
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Namemethyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2ncc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C13H15FN2O5/c1-20-13(17)8-2-4-10(5-3-8)21-12-11(14)6-9(7-15-12)16(18)19/h6-8,10H,2-5H2,1H3
InChIKeyCGXGZJOMFCPGQE-UHFFFAOYSA-N
XLogP2.24
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate (CID 58230921) is methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2ncc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate?
The InChIKey is CGXGZJOMFCPGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-20-13(17)8-2-4-10(5-3-8)21-12-11(14)6-9(7-15-12)16(18)19/h6-8,10H,2-5H2,1H3.
What are the key properties of methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate?
methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate has a molecular weight of 298.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58230921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).