[3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid

C9H11BN2O4 — CID 143984560

IUPAC[3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid
SMILESCC(=O)/N=C(\N)c1cc(B(O)O)ccc1O
InChIInChI=1S/C9H11BN2O4/c1-5(13)12-9(11)7-4-6(10(15)16)2-3-8(7)14/h2-4,14-16H,1H3,(H2,11,12,13)
InChIKeyDPNCVZJPGBFDCB-UHFFFAOYSA-N
MW222.01 g/mol
LogP-1.68
Rot. Bonds2

About [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid

[3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid (PubChem CID 143984560) has the molecular formula C9H11BN2O4 and a molecular weight of 222.01 g/mol. Its IUPAC name is [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid
PubChem CID143984560
Molecular FormulaC9H11BN2O4
Molecular Weight222.01 g/mol
Exact Mass222.08
IUPAC Name[3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid
SMILESCC(=O)/N=C(\N)c1cc(B(O)O)ccc1O
InChIInChI=1S/C9H11BN2O4/c1-5(13)12-9(11)7-4-6(10(15)16)2-3-8(7)14/h2-4,14-16H,1H3,(H2,11,12,13)
InChIKeyDPNCVZJPGBFDCB-UHFFFAOYSA-N
XLogP-1.68
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.01
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid?
The IUPAC name of [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid (CID 143984560) is [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid.
What is the SMILES notation for [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid?
The canonical SMILES for [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid is CC(=O)/N=C(\N)c1cc(B(O)O)ccc1O.
What is the InChIKey of [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid?
The InChIKey is DPNCVZJPGBFDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BN2O4/c1-5(13)12-9(11)7-4-6(10(15)16)2-3-8(7)14/h2-4,14-16H,1H3,(H2,11,12,13).
What are the key properties of [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid?
[3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid has a molecular weight of 222.01 g/mol, XLogP of -1.68, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N'-acetylcarbamimidoyl)-4-hydroxyphenyl]boronic acid is sourced from PubChem (CID 143984560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).