(2,5-dimethylphenyl)methyl 2-nitrobenzoate

C16H15NO4 — CID 2662210

IUPAC(2,5-dimethylphenyl)methyl 2-nitrobenzoate
SMILESCc1ccc(C)c(COC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15NO4/c1-11-7-8-12(2)13(9-11)10-21-16(18)14-5-3-4-6-15(14)17(19)20/h3-9H,10H2,1-2H3
InChIKeyHFUZWDQNQVHNQK-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.57
Rot. Bonds4

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

(2,5-dimethylphenyl)methyl 2-nitrobenzoate (PubChem CID 2662210) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-nitrobenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-nitrobenzoate
PubChem CID2662210
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(2,5-dimethylphenyl)methyl 2-nitrobenzoate
SMILESCc1ccc(C)c(COC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15NO4/c1-11-7-8-12(2)13(9-11)10-21-16(18)14-5-3-4-6-15(14)17(19)20/h3-9H,10H2,1-2H3
InChIKeyHFUZWDQNQVHNQK-UHFFFAOYSA-N
XLogP3.57
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.57
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'}

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Related Compounds

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate
CID 2619259
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226
(2,5-dimethylphenyl)methyl 2-(4-chlorobenzoyl)benzoate
CID 7891565
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7901653
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-nitrobenzoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-nitrobenzoate (CID 2662210) is (2,5-dimethylphenyl)methyl 2-nitrobenzoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-nitrobenzoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-nitrobenzoate is Cc1ccc(C)c(COC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-nitrobenzoate?
The InChIKey is HFUZWDQNQVHNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11-7-8-12(2)13(9-11)10-21-16(18)14-5-3-4-6-15(14)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)methyl 2-nitrobenzoate?
(2,5-dimethylphenyl)methyl 2-nitrobenzoate has a molecular weight of 285.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-nitrobenzoate is sourced from PubChem (CID 2662210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).