(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate

C16H15NO4 — CID 60596866

IUPAC(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate
SMILESCc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2C)c(C)c1
InChIInChI=1S/C16H15NO4/c1-10-4-7-15(12(3)8-10)21-16(18)14-9-13(17(19)20)6-5-11(14)2/h4-9H,1-3H3
InChIKeyCUZWJYLRCHQBGH-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.74
Rot. Bonds3

About (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate

(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate (PubChem CID 60596866) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate
PubChem CID60596866
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate
SMILESCc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2C)c(C)c1
InChIInChI=1S/C16H15NO4/c1-10-4-7-15(12(3)8-10)21-16(18)14-9-13(17(19)20)6-5-11(14)2/h4-9H,1-3H3
InChIKeyCUZWJYLRCHQBGH-UHFFFAOYSA-N
XLogP3.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.74
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

(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097436
(2-formyl-4-nitrophenyl) 2-methylbenzoate
CID 4922391
N-(2-methoxy-5-nitrophenyl)-2,5-dimethylbenzamide
CID 92556710
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
CID 787330
(2-acetyl-5-methylphenyl) 4-nitrobenzoate
CID 776082
1-[2-(2-bromo-4-methylphenoxy)-5-nitrophenyl]ethanone
CID 62871942
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(2,4-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3477288
(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 8908616

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate?
The IUPAC name of (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate (CID 60596866) is (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate.
What is the SMILES notation for (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate?
The canonical SMILES for (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate is Cc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2C)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate?
The InChIKey is CUZWJYLRCHQBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-4-7-15(12(3)8-10)21-16(18)14-9-13(17(19)20)6-5-11(14)2/h4-9H,1-3H3.
What are the key properties of (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate?
(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate has a molecular weight of 285.30 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate is sourced from PubChem (CID 60596866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).