(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate

C15H20N2O5 — CID 7261937

IUPAC(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-15(2,3)13(18)9-22-14(19)10-6-7-11(16(4)5)12(8-10)17(20)21/h6-8H,9H2,1-5H3
InChIKeyQPVFBVDTTUKUJJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.43
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate

(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7261937) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7261937
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-15(2,3)13(18)9-22-14(19)10-6-7-11(16(4)5)12(8-10)17(20)21/h6-8H,9H2,1-5H3
InChIKeyQPVFBVDTTUKUJJ-UHFFFAOYSA-N
XLogP2.43
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.43
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'}

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261945
[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262054
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7489450
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257342
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650375
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262000
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650552

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate (CID 7261937) is (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCC(=O)C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is QPVFBVDTTUKUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-15(2,3)13(18)9-22-14(19)10-6-7-11(16(4)5)12(8-10)17(20)21/h6-8H,9H2,1-5H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate?
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 308.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7261937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).