[2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate

C17H16BNO5 — CID 88865499

IUPAC[2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate
SMILESCB1OCc2cc(Oc3ccc(NC=O)c(COC=O)c3)ccc21
InChIInChI=1S/C17H16BNO5/c1-18-16-4-2-14(6-12(16)9-23-18)24-15-3-5-17(19-10-20)13(7-15)8-22-11-21/h2-7,10-11H,8-9H2,1H3,(H,19,20)
InChIKeyNHLCIFUWZQWFQG-UHFFFAOYSA-N
MW325.13 g/mol
LogP2.08
Rot. Bonds7

About [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate

[2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate (PubChem CID 88865499) has the molecular formula C17H16BNO5 and a molecular weight of 325.13 g/mol. Its IUPAC name is [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate.

Molecular Properties

Compound Name[2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate
PubChem CID88865499
Molecular FormulaC17H16BNO5
Molecular Weight325.13 g/mol
Exact Mass325.11
IUPAC Name[2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate
SMILESCB1OCc2cc(Oc3ccc(NC=O)c(COC=O)c3)ccc21
InChIInChI=1S/C17H16BNO5/c1-18-16-4-2-14(6-12(16)9-23-18)24-15-3-5-17(19-10-20)13(7-15)8-22-11-21/h2-7,10-11H,8-9H2,1H3,(H,19,20)
InChIKeyNHLCIFUWZQWFQG-UHFFFAOYSA-N
XLogP2.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate?
The IUPAC name of [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate (CID 88865499) is [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate.
What is the SMILES notation for [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate?
The canonical SMILES for [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate is CB1OCc2cc(Oc3ccc(NC=O)c(COC=O)c3)ccc21.
What is the InChIKey of [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate?
The InChIKey is NHLCIFUWZQWFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BNO5/c1-18-16-4-2-14(6-12(16)9-23-18)24-15-3-5-17(19-10-20)13(7-15)8-22-11-21/h2-7,10-11H,8-9H2,1H3,(H,19,20).
What are the key properties of [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate?
[2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate has a molecular weight of 325.13 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate is sourced from PubChem (CID 88865499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).