methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate

C14H12BrFN2O3 — CID 69286426

IUPACmethyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)[nH]c1CNc1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN2O3/c1-21-14(20)9-3-5-13(19)18-12(9)7-17-11-4-2-8(15)6-10(11)16/h2-6,17H,7H2,1H3,(H,18,19)
InChIKeyNAIMTJZPGPVQQI-UHFFFAOYSA-N
MW355.16 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate

methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 69286426) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate
PubChem CID69286426
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Namemethyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)[nH]c1CNc1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN2O3/c1-21-14(20)9-3-5-13(19)18-12(9)7-17-11-4-2-8(15)6-10(11)16/h2-6,17H,7H2,1H3,(H,18,19)
InChIKeyNAIMTJZPGPVQQI-UHFFFAOYSA-N
XLogP2.68
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate (CID 69286426) is methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1ccc(=O)[nH]c1CNc1ccc(Br)cc1F.
What is the InChIKey of methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is NAIMTJZPGPVQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-21-14(20)9-3-5-13(19)18-12(9)7-17-11-4-2-8(15)6-10(11)16/h2-6,17H,7H2,1H3,(H,18,19).
What are the key properties of methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate?
methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 355.16 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 69286426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).