acetyl 3-ethyl-2-nitrobenzoate

C11H11NO5 — CID 54068023

IUPACacetyl 3-ethyl-2-nitrobenzoate
SMILESCCc1cccc(C(=O)OC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-3-8-5-4-6-9(10(8)12(15)16)11(14)17-7(2)13/h4-6H,3H2,1-2H3
InChIKeyMEKSDCZKQSCBKO-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.86
Rot. Bonds3

About acetyl 3-ethyl-2-nitrobenzoate

acetyl 3-ethyl-2-nitrobenzoate (PubChem CID 54068023) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is acetyl 3-ethyl-2-nitrobenzoate.

Molecular Properties

Compound Nameacetyl 3-ethyl-2-nitrobenzoate
PubChem CID54068023
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Nameacetyl 3-ethyl-2-nitrobenzoate
SMILESCCc1cccc(C(=O)OC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-3-8-5-4-6-9(10(8)12(15)16)11(14)17-7(2)13/h4-6H,3H2,1-2H3
InChIKeyMEKSDCZKQSCBKO-UHFFFAOYSA-N
XLogP1.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.86
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

3-ethyl-2-nitrobenzoyl chloride
CID 139644229
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
CID 18417992
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate
CID 54332340
3-butyl-2-nitrobenzoic acid
CID 68623625
CID 161393791
CID 161393791
3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid
CID 175608542
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
1-(3-hydroxy-2-nitrophenyl)propan-1-one
CID 21450264
acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate
CID 54273590

Frequently Asked Questions

What is the IUPAC name of acetyl 3-ethyl-2-nitrobenzoate?
The IUPAC name of acetyl 3-ethyl-2-nitrobenzoate (CID 54068023) is acetyl 3-ethyl-2-nitrobenzoate.
What is the SMILES notation for acetyl 3-ethyl-2-nitrobenzoate?
The canonical SMILES for acetyl 3-ethyl-2-nitrobenzoate is CCc1cccc(C(=O)OC(C)=O)c1[N+](=O)[O-].
What is the InChIKey of acetyl 3-ethyl-2-nitrobenzoate?
The InChIKey is MEKSDCZKQSCBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-3-8-5-4-6-9(10(8)12(15)16)11(14)17-7(2)13/h4-6H,3H2,1-2H3.
What are the key properties of acetyl 3-ethyl-2-nitrobenzoate?
acetyl 3-ethyl-2-nitrobenzoate has a molecular weight of 237.21 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-ethyl-2-nitrobenzoate is sourced from PubChem (CID 54068023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).