2-oxobutyl 4-nitrobenzoate

C11H11NO5 — CID 121296257

IUPAC2-oxobutyl 4-nitrobenzoate
SMILESCCC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-2-10(13)7-17-11(14)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3
InChIKeyHCXQUNNAGMONKO-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.73
Rot. Bonds5

About 2-oxobutyl 4-nitrobenzoate

2-oxobutyl 4-nitrobenzoate (PubChem CID 121296257) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-oxobutyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-oxobutyl 4-nitrobenzoate
PubChem CID121296257
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-oxobutyl 4-nitrobenzoate
SMILESCCC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-2-10(13)7-17-11(14)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3
InChIKeyHCXQUNNAGMONKO-UHFFFAOYSA-N
XLogP1.73
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
acetyloxymethyl 4-nitrobenzoate
CID 141015778
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
pentan-3-yl 4-nitrobenzoate
CID 91720901
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
butan-2-yl 4-nitrobenzoate
CID 591695
[(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate
CID 101351174

Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 4-nitrobenzoate?
The IUPAC name of 2-oxobutyl 4-nitrobenzoate (CID 121296257) is 2-oxobutyl 4-nitrobenzoate.
What is the SMILES notation for 2-oxobutyl 4-nitrobenzoate?
The canonical SMILES for 2-oxobutyl 4-nitrobenzoate is CCC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-oxobutyl 4-nitrobenzoate?
The InChIKey is HCXQUNNAGMONKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-2-10(13)7-17-11(14)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3.
What are the key properties of 2-oxobutyl 4-nitrobenzoate?
2-oxobutyl 4-nitrobenzoate has a molecular weight of 237.21 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl 4-nitrobenzoate is sourced from PubChem (CID 121296257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).