5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid

C11H9BrN2O3 — CID 114051655

IUPAC5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc(Br)nc2)o1
InChIInChI=1S/C11H9BrN2O3/c12-10-4-1-7(5-14-10)13-6-8-2-3-9(17-8)11(15)16/h1-5,13H,6H2,(H,15,16)
InChIKeyWCUVECBJVOHCRD-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.75
Rot. Bonds4

About 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid

5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 114051655) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid
PubChem CID114051655
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc(Br)nc2)o1
InChIInChI=1S/C11H9BrN2O3/c12-10-4-1-7(5-14-10)13-6-8-2-3-9(17-8)11(15)16/h1-5,13H,6H2,(H,15,16)
InChIKeyWCUVECBJVOHCRD-UHFFFAOYSA-N
XLogP2.75
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
5-[[4-(2-methoxyethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63317279
5-[(thiophen-3-ylamino)methyl]furan-2-carboxylic acid
CID 66350799
5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
CID 63316777
5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid
CID 116783544
5-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 55205653
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697
5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
CID 63316911
5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63317142
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid
CID 55204890
5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
CID 107609997

Frequently Asked Questions

What is the IUPAC name of 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid (CID 114051655) is 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2ccc(Br)nc2)o1.
What is the InChIKey of 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is WCUVECBJVOHCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-10-4-1-7(5-14-10)13-6-8-2-3-9(17-8)11(15)16/h1-5,13H,6H2,(H,15,16).
What are the key properties of 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid?
5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 297.11 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 114051655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).