methyl 2-anilino-5-bromopyridine-3-carboxylate

C13H11BrN2O2 — CID 14222077

IUPACmethyl 2-anilino-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1ccccc1
InChIInChI=1S/C13H11BrN2O2/c1-18-13(17)11-7-9(14)8-15-12(11)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
InChIKeyQELISKMAWBLDON-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.37
Rot. Bonds3

About methyl 2-anilino-5-bromopyridine-3-carboxylate

methyl 2-anilino-5-bromopyridine-3-carboxylate (PubChem CID 14222077) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is methyl 2-anilino-5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-anilino-5-bromopyridine-3-carboxylate
PubChem CID14222077
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Namemethyl 2-anilino-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1ccccc1
InChIInChI=1S/C13H11BrN2O2/c1-18-13(17)11-7-9(14)8-15-12(11)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
InChIKeyQELISKMAWBLDON-UHFFFAOYSA-N
XLogP3.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-5-bromopyridine-3-carboxylate?
The IUPAC name of methyl 2-anilino-5-bromopyridine-3-carboxylate (CID 14222077) is methyl 2-anilino-5-bromopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-anilino-5-bromopyridine-3-carboxylate?
The canonical SMILES for methyl 2-anilino-5-bromopyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1Nc1ccccc1.
What is the InChIKey of methyl 2-anilino-5-bromopyridine-3-carboxylate?
The InChIKey is QELISKMAWBLDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-18-13(17)11-7-9(14)8-15-12(11)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16).
What are the key properties of methyl 2-anilino-5-bromopyridine-3-carboxylate?
methyl 2-anilino-5-bromopyridine-3-carboxylate has a molecular weight of 307.15 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-5-bromopyridine-3-carboxylate is sourced from PubChem (CID 14222077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).