6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid

C15H10N2O5 — CID 156761601

IUPAC6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNc2cccc3c2C(=O)OC3=O)n1
InChIInChI=1S/C15H10N2O5/c18-13(19)11-6-1-3-8(17-11)7-16-10-5-2-4-9-12(10)15(21)22-14(9)20/h1-6,16H,7H2,(H,18,19)
InChIKeyHUSIZFJWPCBBDE-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.70
Rot. Bonds4

About 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid

6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 156761601) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID156761601
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNc2cccc3c2C(=O)OC3=O)n1
InChIInChI=1S/C15H10N2O5/c18-13(19)11-6-1-3-8(17-11)7-16-10-5-2-4-9-12(10)15(21)22-14(9)20/h1-6,16H,7H2,(H,18,19)
InChIKeyHUSIZFJWPCBBDE-UHFFFAOYSA-N
XLogP1.70
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[(2-bromoanilino)methyl]pyridine-2-carboxylic acid
CID 106904396
6-[(2,5-dibromoanilino)methyl]pyridine-2-carboxylic acid
CID 106904582
6-[(2,4-dibromoanilino)methyl]pyridine-2-carboxylic acid
CID 106904620
6-[(4-chloroanilino)methyl]pyridine-2-carboxylic acid
CID 106904394
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[(2,4-dimethoxyanilino)methyl]pyridine-2-carboxylic acid
CID 106904347
6-[(2,4,6-tribromoanilino)methyl]pyridine-2-carboxylic acid
CID 106904439
6-[(methylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 84676608
6-[(5-chloro-2-cyanoanilino)methyl]pyridine-2-carboxylic acid
CID 106904725
6-[(2-bromo-5-chloro-4-methylanilino)methyl]pyridine-2-carboxylic acid
CID 106904956
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904961
6-[[(5-methylfuran-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904658

Frequently Asked Questions

What is the IUPAC name of 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid (CID 156761601) is 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CNc2cccc3c2C(=O)OC3=O)n1.
What is the InChIKey of 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is HUSIZFJWPCBBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c18-13(19)11-6-1-3-8(17-11)7-16-10-5-2-4-9-12(10)15(21)22-14(9)20/h1-6,16H,7H2,(H,18,19).
What are the key properties of 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid?
6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 298.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1,3-dioxo-2-benzofuran-4-yl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 156761601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).