ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate

C14H12FN3O4 — CID 141422865

IUPACethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccncc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H12FN3O4/c1-2-22-14(19)9-3-4-11(10(15)7-9)17-12-5-6-16-8-13(12)18(20)21/h3-8H,2H2,1H3,(H,16,17)
InChIKeyQEPKSNWSOSQDQD-UHFFFAOYSA-N
MW305.27 g/mol
LogP3.05
Rot. Bonds5

About ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate

ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate (PubChem CID 141422865) has the molecular formula C14H12FN3O4 and a molecular weight of 305.27 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate
PubChem CID141422865
Molecular FormulaC14H12FN3O4
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Nameethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccncc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H12FN3O4/c1-2-22-14(19)9-3-4-11(10(15)7-9)17-12-5-6-16-8-13(12)18(20)21/h3-8H,2H2,1H3,(H,16,17)
InChIKeyQEPKSNWSOSQDQD-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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 ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate?
The IUPAC name of ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate (CID 141422865) is ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate?
The canonical SMILES for ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate is CCOC(=O)c1ccc(Nc2ccncc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate?
The InChIKey is QEPKSNWSOSQDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4/c1-2-22-14(19)9-3-4-11(10(15)7-9)17-12-5-6-16-8-13(12)18(20)21/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate?
ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate has a molecular weight of 305.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate is sourced from PubChem (CID 141422865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).