5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid

C15H13BrN2O3 — CID 104703042

IUPAC5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NCc2cc(Br)cc3c2OCC3)cn1
InChIInChI=1S/C15H13BrN2O3/c16-11-5-9-3-4-21-14(9)10(6-11)7-17-12-1-2-13(15(19)20)18-8-12/h1-2,5-6,8,17H,3-4,7H2,(H,19,20)
InChIKeyDBZSPUUUQBYDNU-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.09
Rot. Bonds4

About 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid

5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid (PubChem CID 104703042) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
PubChem CID104703042
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NCc2cc(Br)cc3c2OCC3)cn1
InChIInChI=1S/C15H13BrN2O3/c16-11-5-9-3-4-21-14(9)10(6-11)7-17-12-1-2-13(15(19)20)18-8-12/h1-2,5-6,8,17H,3-4,7H2,(H,19,20)
InChIKeyDBZSPUUUQBYDNU-UHFFFAOYSA-N
XLogP3.09
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid
CID 102823323
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-chloropyridine-2-carboxamide
CID 104702838
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrazine-2-carboxamide
CID 104773207
3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
CID 107276684
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N-methylpyridine-3-carboxamide
CID 133473849
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid (CID 104703042) is 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid is O=C(O)c1ccc(NCc2cc(Br)cc3c2OCC3)cn1.
What is the InChIKey of 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid?
The InChIKey is DBZSPUUUQBYDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-11-5-9-3-4-21-14(9)10(6-11)7-17-12-1-2-13(15(19)20)18-8-12/h1-2,5-6,8,17H,3-4,7H2,(H,19,20).
What are the key properties of 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid?
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid has a molecular weight of 349.18 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 104703042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).