(2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid

C11H16BNO4 — CID 165032315

IUPAC(2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid
SMILESCc1ccc(B(O)O)c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16BNO4/c1-7-5-6-8(12(14)15)9(11(2,3)4)10(7)13(16)17/h5-6,14-15H,1-4H3
InChIKeyCIFKFEOYVVIZKO-UHFFFAOYSA-N
MW237.06 g/mol
LogP0.88
Rot. Bonds2

About (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid

(2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid (PubChem CID 165032315) has the molecular formula C11H16BNO4 and a molecular weight of 237.06 g/mol. Its IUPAC name is (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid
PubChem CID165032315
Molecular FormulaC11H16BNO4
Molecular Weight237.06 g/mol
Exact Mass237.12
IUPAC Name(2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid
SMILESCc1ccc(B(O)O)c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16BNO4/c1-7-5-6-8(12(14)15)9(11(2,3)4)10(7)13(16)17/h5-6,14-15H,1-4H3
InChIKeyCIFKFEOYVVIZKO-UHFFFAOYSA-N
XLogP0.88
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 50.88
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

1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118839921
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
(4-methyl-3-nitrophenyl)boronic acid
CID 2773515
1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene
CID 20557073
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid
CID 175357757
CID 70146789
CID 70146789
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid
CID 140921399

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid?
The IUPAC name of (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid (CID 165032315) is (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid.
What is the SMILES notation for (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid?
The canonical SMILES for (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid is Cc1ccc(B(O)O)c(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid?
The InChIKey is CIFKFEOYVVIZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO4/c1-7-5-6-8(12(14)15)9(11(2,3)4)10(7)13(16)17/h5-6,14-15H,1-4H3.
What are the key properties of (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid?
(2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid has a molecular weight of 237.06 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid is sourced from PubChem (CID 165032315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).