(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate

C15H12BrNO4 — CID 2211561

IUPAC(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
SMILESCc1cc(Br)cc(C)c1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c1-9-7-11(16)8-10(2)14(9)21-15(18)12-5-3-4-6-13(12)17(19)20/h3-8H,1-2H3
InChIKeyGBVIUAOMTJVLOJ-UHFFFAOYSA-N
MW350.17 g/mol
LogP4.19
Rot. Bonds3

About (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate

(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate (PubChem CID 2211561) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
PubChem CID2211561
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
SMILESCc1cc(Br)cc(C)c1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c1-9-7-11(16)8-10(2)14(9)21-15(18)12-5-3-4-6-13(12)17(19)20/h3-8H,1-2H3
InChIKeyGBVIUAOMTJVLOJ-UHFFFAOYSA-N
XLogP4.19
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4509477
[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
CID 787330
(2,4-dibromo-6-methylphenyl) 2-propan-2-yloxybenzoate
CID 23013091
[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate
CID 134693831
(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
CID 787315
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
CID 11032833
(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate
CID 1406967

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate (CID 2211561) is (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate is Cc1cc(Br)cc(C)c1OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate?
The InChIKey is GBVIUAOMTJVLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-9-7-11(16)8-10(2)14(9)21-15(18)12-5-3-4-6-13(12)17(19)20/h3-8H,1-2H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate?
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate has a molecular weight of 350.17 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate is sourced from PubChem (CID 2211561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).