(3,5-dimethylphenyl) 2-nitrobenzoate

C15H13NO4 — CID 802365

IUPAC(3,5-dimethylphenyl) 2-nitrobenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c1-10-7-11(2)9-12(8-10)20-15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3
InChIKeyUTBNFEAUXMXAJS-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.43
Rot. Bonds3

About (3,5-dimethylphenyl) 2-nitrobenzoate

(3,5-dimethylphenyl) 2-nitrobenzoate (PubChem CID 802365) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-nitrobenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-nitrobenzoate
PubChem CID802365
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(3,5-dimethylphenyl) 2-nitrobenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c1-10-7-11(2)9-12(8-10)20-15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3
InChIKeyUTBNFEAUXMXAJS-UHFFFAOYSA-N
XLogP3.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.43
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

(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
CID 787315
[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
CID 787330
1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
CID 6425855
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-nitrobenzoate?
The IUPAC name of (3,5-dimethylphenyl) 2-nitrobenzoate (CID 802365) is (3,5-dimethylphenyl) 2-nitrobenzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-nitrobenzoate?
The canonical SMILES for (3,5-dimethylphenyl) 2-nitrobenzoate is Cc1cc(C)cc(OC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-nitrobenzoate?
The InChIKey is UTBNFEAUXMXAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-10-7-11(2)9-12(8-10)20-15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2-nitrobenzoate?
(3,5-dimethylphenyl) 2-nitrobenzoate has a molecular weight of 271.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-nitrobenzoate is sourced from PubChem (CID 802365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).