2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid

C11H7FN4O4 — CID 107793335

IUPAC2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1F
InChIInChI=1S/C11H7FN4O4/c12-9-3-6(1-2-8(9)10(17)18)15-11-13-4-7(5-14-11)16(19)20/h1-5H,(H,17,18)(H,13,14,15)
InChIKeySUABMSOYQSOUQD-UHFFFAOYSA-N
MW278.20 g/mol
LogP1.97
Rot. Bonds4

About 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid

2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid (PubChem CID 107793335) has the molecular formula C11H7FN4O4 and a molecular weight of 278.20 g/mol. Its IUPAC name is 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid
PubChem CID107793335
Molecular FormulaC11H7FN4O4
Molecular Weight278.20 g/mol
Exact Mass278.05
IUPAC Name2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1F
InChIInChI=1S/C11H7FN4O4/c12-9-3-6(1-2-8(9)10(17)18)15-11-13-4-7(5-14-11)16(19)20/h1-5H,(H,17,18)(H,13,14,15)
InChIKeySUABMSOYQSOUQD-UHFFFAOYSA-N
XLogP1.97
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
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 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid (CID 107793335) is 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1F.
What is the InChIKey of 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid?
The InChIKey is SUABMSOYQSOUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4O4/c12-9-3-6(1-2-8(9)10(17)18)15-11-13-4-7(5-14-11)16(19)20/h1-5H,(H,17,18)(H,13,14,15).
What are the key properties of 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid?
2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid has a molecular weight of 278.20 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 107793335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).