2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid

C16H14BNO7 — CID 50923091

IUPAC2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid
SMILESCc1cc(Oc2cc(C(=O)O)ccn2)cc2c1C(CC(=O)O)OB2O
InChIInChI=1S/C16H14BNO7/c1-8-4-10(24-13-5-9(16(21)22)2-3-18-13)6-11-15(8)12(7-14(19)20)25-17(11)23/h2-6,12,23H,7H2,1H3,(H,19,20)(H,21,22)
InChIKeyDRRSTSUDPDELBL-UHFFFAOYSA-N
MW343.10 g/mol
LogP1.11
Rot. Bonds5

About 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid

2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid (PubChem CID 50923091) has the molecular formula C16H14BNO7 and a molecular weight of 343.10 g/mol. Its IUPAC name is 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid
PubChem CID50923091
Molecular FormulaC16H14BNO7
Molecular Weight343.10 g/mol
Exact Mass343.09
IUPAC Name2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid
SMILESCc1cc(Oc2cc(C(=O)O)ccn2)cc2c1C(CC(=O)O)OB2O
InChIInChI=1S/C16H14BNO7/c1-8-4-10(24-13-5-9(16(21)22)2-3-18-13)6-11-15(8)12(7-14(19)20)25-17(11)23/h2-6,12,23H,7H2,1H3,(H,19,20)(H,21,22)
InChIKeyDRRSTSUDPDELBL-UHFFFAOYSA-N
XLogP1.11
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid (CID 50923091) is 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid is Cc1cc(Oc2cc(C(=O)O)ccn2)cc2c1C(CC(=O)O)OB2O.
What is the InChIKey of 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid?
The InChIKey is DRRSTSUDPDELBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BNO7/c1-8-4-10(24-13-5-9(16(21)22)2-3-18-13)6-11-15(8)12(7-14(19)20)25-17(11)23/h2-6,12,23H,7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid?
2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid has a molecular weight of 343.10 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 50923091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).