4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile

C13H13FN2O3 — CID 65393754

IUPAC4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2cc(F)ccc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H13FN2O3/c14-11-1-2-12(16(17)18)10(7-11)8-13(9-15)3-5-19-6-4-13/h1-2,7H,3-6,8H2
InChIKeySIHSQJVMOIMHLI-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.60
Rot. Bonds3

About 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile

4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile (PubChem CID 65393754) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile
PubChem CID65393754
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2cc(F)ccc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H13FN2O3/c14-11-1-2-12(16(17)18)10(7-11)8-13(9-15)3-5-19-6-4-13/h1-2,7H,3-6,8H2
InChIKeySIHSQJVMOIMHLI-UHFFFAOYSA-N
XLogP2.60
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile (CID 65393754) is 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile is N#CC1(Cc2cc(F)ccc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile?
The InChIKey is SIHSQJVMOIMHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-11-1-2-12(16(17)18)10(7-11)8-13(9-15)3-5-19-6-4-13/h1-2,7H,3-6,8H2.
What are the key properties of 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile?
4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile has a molecular weight of 264.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 65393754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).