(3,4-dimethyl-5-nitrophenyl)boronic acid

C8H10BNO4 — CID 164643513

IUPAC(3,4-dimethyl-5-nitrophenyl)boronic acid
SMILESCc1cc(B(O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C8H10BNO4/c1-5-3-7(9(11)12)4-8(6(5)2)10(13)14/h3-4,11-12H,1-2H3
InChIKeyHVVXXBGZBUTPHS-UHFFFAOYSA-N
MW194.98 g/mol
LogP-0.11
Rot. Bonds2

About (3,4-dimethyl-5-nitrophenyl)boronic acid

(3,4-dimethyl-5-nitrophenyl)boronic acid (PubChem CID 164643513) has the molecular formula C8H10BNO4 and a molecular weight of 194.98 g/mol. Its IUPAC name is (3,4-dimethyl-5-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(3,4-dimethyl-5-nitrophenyl)boronic acid
PubChem CID164643513
Molecular FormulaC8H10BNO4
Molecular Weight194.98 g/mol
Exact Mass195.07
IUPAC Name(3,4-dimethyl-5-nitrophenyl)boronic acid
SMILESCc1cc(B(O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C8H10BNO4/c1-5-3-7(9(11)12)4-8(6(5)2)10(13)14/h3-4,11-12H,1-2H3
InChIKeyHVVXXBGZBUTPHS-UHFFFAOYSA-N
XLogP-0.11
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.98
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4-methyl-3-nitrophenyl)boronic acid
CID 2773515
sodium 3,4-dimethyl-5-nitrobenzenesulfinate
CID 114287125
5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene
CID 4231789
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
(3-tert-butyl-5-nitrophenyl)boronic acid
CID 140762267
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
2-methyl-1,3,5-trinitrobenzene
CID 87172748
4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium
CID 58860099
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
(4-acetyloxy-3-nitrophenyl)boronic acid
CID 46739834
(E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine
CID 177472556

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-5-nitrophenyl)boronic acid?
The IUPAC name of (3,4-dimethyl-5-nitrophenyl)boronic acid (CID 164643513) is (3,4-dimethyl-5-nitrophenyl)boronic acid.
What is the SMILES notation for (3,4-dimethyl-5-nitrophenyl)boronic acid?
The canonical SMILES for (3,4-dimethyl-5-nitrophenyl)boronic acid is Cc1cc(B(O)O)cc([N+](=O)[O-])c1C.
What is the InChIKey of (3,4-dimethyl-5-nitrophenyl)boronic acid?
The InChIKey is HVVXXBGZBUTPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO4/c1-5-3-7(9(11)12)4-8(6(5)2)10(13)14/h3-4,11-12H,1-2H3.
What are the key properties of (3,4-dimethyl-5-nitrophenyl)boronic acid?
(3,4-dimethyl-5-nitrophenyl)boronic acid has a molecular weight of 194.98 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-5-nitrophenyl)boronic acid is sourced from PubChem (CID 164643513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).