[4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate

C14H12FN3O4 — CID 171494935

IUPAC[4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2ncc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O4/c1-9(19)22-8-10-2-4-12(5-3-10)17-14-13(18(20)21)6-11(15)7-16-14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyUXDCZPZQHWHBAI-UHFFFAOYSA-N
MW305.27 g/mol
LogP2.94
Rot. Bonds5

About [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate

[4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate (PubChem CID 171494935) has the molecular formula C14H12FN3O4 and a molecular weight of 305.27 g/mol. Its IUPAC name is [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
PubChem CID171494935
Molecular FormulaC14H12FN3O4
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Name[4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2ncc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O4/c1-9(19)22-8-10-2-4-12(5-3-10)17-14-13(18(20)21)6-11(15)7-16-14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyUXDCZPZQHWHBAI-UHFFFAOYSA-N
XLogP2.94
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
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 [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate?
The IUPAC name of [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate (CID 171494935) is [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate?
The canonical SMILES for [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate is CC(=O)OCc1ccc(Nc2ncc(F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate?
The InChIKey is UXDCZPZQHWHBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4/c1-9(19)22-8-10-2-4-12(5-3-10)17-14-13(18(20)21)6-11(15)7-16-14/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate?
[4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate has a molecular weight of 305.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate is sourced from PubChem (CID 171494935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).