[3-(hydroxymethyl)-5-nitrophenyl]boronic acid

C7H8BNO5 — CID 140787923

IUPAC[3-(hydroxymethyl)-5-nitrophenyl]boronic acid
SMILESO=[N+]([O-])c1cc(CO)cc(B(O)O)c1
InChIInChI=1S/C7H8BNO5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10-12H,4H2
InChIKeyUHPOSXFTNUSGEV-UHFFFAOYSA-N
MW196.96 g/mol
LogP-1.23
Rot. Bonds3

About [3-(hydroxymethyl)-5-nitrophenyl]boronic acid

[3-(hydroxymethyl)-5-nitrophenyl]boronic acid (PubChem CID 140787923) has the molecular formula C7H8BNO5 and a molecular weight of 196.96 g/mol. Its IUPAC name is [3-(hydroxymethyl)-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-(hydroxymethyl)-5-nitrophenyl]boronic acid
PubChem CID140787923
Molecular FormulaC7H8BNO5
Molecular Weight196.96 g/mol
Exact Mass197.05
IUPAC Name[3-(hydroxymethyl)-5-nitrophenyl]boronic acid
SMILESO=[N+]([O-])c1cc(CO)cc(B(O)O)c1
InChIInChI=1S/C7H8BNO5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10-12H,4H2
InChIKeyUHPOSXFTNUSGEV-UHFFFAOYSA-N
XLogP-1.23
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.96
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
(3-methyl-5-nitrophenyl)methanol
CID 14033015
[3-(aminomethyl)-5-nitrophenyl]methanol
CID 143211941
(3-tert-butyl-5-nitrophenyl)boronic acid
CID 140762267
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
[3-(2-methoxyethoxy)-5-nitrophenyl]methanol
CID 177331610
CID 67057834
CID 67057834
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586
[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
CID 11319638
[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate
CID 159308340

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-5-nitrophenyl]boronic acid?
The IUPAC name of [3-(hydroxymethyl)-5-nitrophenyl]boronic acid (CID 140787923) is [3-(hydroxymethyl)-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-(hydroxymethyl)-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-(hydroxymethyl)-5-nitrophenyl]boronic acid is O=[N+]([O-])c1cc(CO)cc(B(O)O)c1.
What is the InChIKey of [3-(hydroxymethyl)-5-nitrophenyl]boronic acid?
The InChIKey is UHPOSXFTNUSGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BNO5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10-12H,4H2.
What are the key properties of [3-(hydroxymethyl)-5-nitrophenyl]boronic acid?
[3-(hydroxymethyl)-5-nitrophenyl]boronic acid has a molecular weight of 196.96 g/mol, XLogP of -1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-5-nitrophenyl]boronic acid is sourced from PubChem (CID 140787923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).