carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid

C16H14BNO7 — CID 157117605

IUPACcarbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid
SMILESCc1cc(Oc2ccccn2)cc2c1C(CC(=O)O)OB2O.O=C=O
InChIInChI=1S/C15H14BNO5.CO2/c1-9-6-10(21-13-4-2-3-5-17-13)7-11-15(9)12(8-14(18)19)22-16(11)20;2-1-3/h2-7,12,20H,8H2,1H3,(H,18,19);
InChIKeyAHOXKYLROYJROG-UHFFFAOYSA-N
MW343.10 g/mol
LogP0.83
Rot. Bonds4

About carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid

carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid (PubChem CID 157117605) has the molecular formula C16H14BNO7 and a molecular weight of 343.10 g/mol. Its IUPAC name is carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid.

Molecular Properties

Compound Namecarbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid
PubChem CID157117605
Molecular FormulaC16H14BNO7
Molecular Weight343.10 g/mol
Exact Mass343.09
IUPAC Namecarbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid
SMILESCc1cc(Oc2ccccn2)cc2c1C(CC(=O)O)OB2O.O=C=O
InChIInChI=1S/C15H14BNO5.CO2/c1-9-6-10(21-13-4-2-3-5-17-13)7-11-15(9)12(8-14(18)19)22-16(11)20;2-1-3/h2-7,12,20H,8H2,1H3,(H,18,19);
InChIKeyAHOXKYLROYJROG-UHFFFAOYSA-N
XLogP0.83
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The IUPAC name of carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid (CID 157117605) is carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid.
What is the SMILES notation for carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The canonical SMILES for carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid is Cc1cc(Oc2ccccn2)cc2c1C(CC(=O)O)OB2O.O=C=O.
What is the InChIKey of carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The InChIKey is AHOXKYLROYJROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO5.CO2/c1-9-6-10(21-13-4-2-3-5-17-13)7-11-15(9)12(8-14(18)19)22-16(11)20;2-1-3/h2-7,12,20H,8H2,1H3,(H,18,19);.
What are the key properties of carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid has a molecular weight of 343.10 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-(1-hydroxy-4-methyl-6-pyridin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid is sourced from PubChem (CID 157117605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).