methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate

C13H10BrIN2O2 — CID 114260440

IUPACmethyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Nc2cc(I)ccc2Br)c1
InChIInChI=1S/C13H10BrIN2O2/c1-19-13(18)8-4-5-16-12(6-8)17-11-7-9(15)2-3-10(11)14/h2-7H,1H3,(H,16,17)
InChIKeyAJQIWWFTSNAFAC-UHFFFAOYSA-N
MW433.04 g/mol
LogP3.98
Rot. Bonds3

About methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate

methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate (PubChem CID 114260440) has the molecular formula C13H10BrIN2O2 and a molecular weight of 433.04 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate
PubChem CID114260440
Molecular FormulaC13H10BrIN2O2
Molecular Weight433.04 g/mol
Exact Mass431.90
IUPAC Namemethyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Nc2cc(I)ccc2Br)c1
InChIInChI=1S/C13H10BrIN2O2/c1-19-13(18)8-4-5-16-12(6-8)17-11-7-9(15)2-3-10(11)14/h2-7H,1H3,(H,16,17)
InChIKeyAJQIWWFTSNAFAC-UHFFFAOYSA-N
XLogP3.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.04
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-bromo-5-methylanilino)pyridine-4-carboxylate
CID 114075074
methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
CID 114075085
methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate
CID 114222382
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
methyl 2-(trideuteriomethylamino)pyridine-4-carboxylate
CID 155292007
methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
2-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 174673657
methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
2-[(4-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 83834716
methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate
CID 143854974
methyl 2-(2-aminoethylamino)pyridine-4-carboxylate
CID 83830934
6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid
CID 114260436

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate (CID 114260440) is methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate is COC(=O)c1ccnc(Nc2cc(I)ccc2Br)c1.
What is the InChIKey of methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate?
The InChIKey is AJQIWWFTSNAFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIN2O2/c1-19-13(18)8-4-5-16-12(6-8)17-11-7-9(15)2-3-10(11)14/h2-7H,1H3,(H,16,17).
What are the key properties of methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate?
methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate has a molecular weight of 433.04 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate is sourced from PubChem (CID 114260440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).