2,2-dimethylpropanoyl 4-nitrobenzoate

C12H13NO5 — CID 15272769

IUPAC2,2-dimethylpropanoyl 4-nitrobenzoate
SMILESCC(C)(C)C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5/c1-12(2,3)11(15)18-10(14)8-4-6-9(7-5-8)13(16)17/h4-7H,1-3H3
InChIKeyCWVAZFYUXPQQFS-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.32
Rot. Bonds2

About 2,2-dimethylpropanoyl 4-nitrobenzoate

2,2-dimethylpropanoyl 4-nitrobenzoate (PubChem CID 15272769) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 4-nitrobenzoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 4-nitrobenzoate
PubChem CID15272769
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2,2-dimethylpropanoyl 4-nitrobenzoate
SMILESCC(C)(C)C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5/c1-12(2,3)11(15)18-10(14)8-4-6-9(7-5-8)13(16)17/h4-7H,1-3H3
InChIKeyCWVAZFYUXPQQFS-UHFFFAOYSA-N
XLogP2.32
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526
[(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate
CID 11219639
[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
CID 118967919
trimethylsilyl 4-nitrobenzoate
CID 12579305
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate
CID 21160620
2,2-dimethylpropanoyl 4-ethenylbenzoate
CID 57136162
2-oxobutyl 4-nitrobenzoate
CID 121296257
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
but-3-enoyl 4-nitrobenzoate
CID 174533485

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 4-nitrobenzoate?
The IUPAC name of 2,2-dimethylpropanoyl 4-nitrobenzoate (CID 15272769) is 2,2-dimethylpropanoyl 4-nitrobenzoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 4-nitrobenzoate?
The canonical SMILES for 2,2-dimethylpropanoyl 4-nitrobenzoate is CC(C)(C)C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethylpropanoyl 4-nitrobenzoate?
The InChIKey is CWVAZFYUXPQQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-12(2,3)11(15)18-10(14)8-4-6-9(7-5-8)13(16)17/h4-7H,1-3H3.
What are the key properties of 2,2-dimethylpropanoyl 4-nitrobenzoate?
2,2-dimethylpropanoyl 4-nitrobenzoate has a molecular weight of 251.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 4-nitrobenzoate is sourced from PubChem (CID 15272769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).