methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate

C13H10BrFN2O2 — CID 114075085

IUPACmethyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Nc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H10BrFN2O2/c1-19-13(18)8-4-5-16-12(6-8)17-9-2-3-11(15)10(14)7-9/h2-7H,1H3,(H,16,17)
InChIKeyNAVJMAJBZRQBBS-UHFFFAOYSA-N
MW325.14 g/mol
LogP3.51
Rot. Bonds3

About methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate

methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate (PubChem CID 114075085) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
PubChem CID114075085
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Namemethyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Nc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H10BrFN2O2/c1-19-13(18)8-4-5-16-12(6-8)17-9-2-3-11(15)10(14)7-9/h2-7H,1H3,(H,16,17)
InChIKeyNAVJMAJBZRQBBS-UHFFFAOYSA-N
XLogP3.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate
CID 114222382
methyl 4-[[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109177220
methyl 2-(2-bromo-5-methylanilino)pyridine-4-carboxylate
CID 114075074
methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate
CID 114260440
methyl 3-[[4-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109176715
methyl 4-[[2-(2,6-difluoroanilino)pyridine-4-carbonyl]amino]benzoate
CID 109178658
N-(3,4-difluorophenyl)-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
CID 109178406
2-(3-chloro-4-fluoroanilino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 46283339
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide
CID 65437746

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate (CID 114075085) is methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate is COC(=O)c1ccnc(Nc2ccc(F)c(Br)c2)c1.
What is the InChIKey of methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate?
The InChIKey is NAVJMAJBZRQBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c1-19-13(18)8-4-5-16-12(6-8)17-9-2-3-11(15)10(14)7-9/h2-7H,1H3,(H,16,17).
What are the key properties of methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate?
methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate has a molecular weight of 325.14 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate is sourced from PubChem (CID 114075085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).