(4-tert-butylphenyl) 2,4-dinitrobenzoate

C17H16N2O6 — CID 2841946

IUPAC(4-tert-butylphenyl) 2,4-dinitrobenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c1-17(2,3)11-4-7-13(8-5-11)25-16(20)14-9-6-12(18(21)22)10-15(14)19(23)24/h4-10H,1-3H3
InChIKeyDOPIJUBMQDOCOF-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.02
Rot. Bonds4

About (4-tert-butylphenyl) 2,4-dinitrobenzoate

(4-tert-butylphenyl) 2,4-dinitrobenzoate (PubChem CID 2841946) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2,4-dinitrobenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2,4-dinitrobenzoate
PubChem CID2841946
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(4-tert-butylphenyl) 2,4-dinitrobenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c1-17(2,3)11-4-7-13(8-5-11)25-16(20)14-9-6-12(18(21)22)10-15(14)19(23)24/h4-10H,1-3H3
InChIKeyDOPIJUBMQDOCOF-UHFFFAOYSA-N
XLogP4.02
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
chloryl 2,4-dinitrobenzoate
CID 141207140
amino 2,4-dinitrobenzoate
CID 171789666
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
CID 91607292
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2,4-dinitrobenzoate?
The IUPAC name of (4-tert-butylphenyl) 2,4-dinitrobenzoate (CID 2841946) is (4-tert-butylphenyl) 2,4-dinitrobenzoate.
What is the SMILES notation for (4-tert-butylphenyl) 2,4-dinitrobenzoate?
The canonical SMILES for (4-tert-butylphenyl) 2,4-dinitrobenzoate is CC(C)(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-tert-butylphenyl) 2,4-dinitrobenzoate?
The InChIKey is DOPIJUBMQDOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-17(2,3)11-4-7-13(8-5-11)25-16(20)14-9-6-12(18(21)22)10-15(14)19(23)24/h4-10H,1-3H3.
What are the key properties of (4-tert-butylphenyl) 2,4-dinitrobenzoate?
(4-tert-butylphenyl) 2,4-dinitrobenzoate has a molecular weight of 344.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2,4-dinitrobenzoate is sourced from PubChem (CID 2841946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).