ethyl 2-nitro-4-(2-oxopropyl)benzoate

C12H13NO5 — CID 134645331

IUPACethyl 2-nitro-4-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-3-18-12(15)10-5-4-9(6-8(2)14)7-11(10)13(16)17/h4-5,7H,3,6H2,1-2H3
InChIKeyPKVVNHZCXOLSPB-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.90
Rot. Bonds5

About ethyl 2-nitro-4-(2-oxopropyl)benzoate

ethyl 2-nitro-4-(2-oxopropyl)benzoate (PubChem CID 134645331) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 2-nitro-4-(2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-nitro-4-(2-oxopropyl)benzoate
PubChem CID134645331
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-nitro-4-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-3-18-12(15)10-5-4-9(6-8(2)14)7-11(10)13(16)17/h4-5,7H,3,6H2,1-2H3
InChIKeyPKVVNHZCXOLSPB-UHFFFAOYSA-N
XLogP1.90
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.90
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

3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2-iodo-5-(2-oxopropyl)benzoate
CID 134642714
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
propyl 4-hydroxy-2-nitrobenzoate
CID 154256873

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-4-(2-oxopropyl)benzoate?
The IUPAC name of ethyl 2-nitro-4-(2-oxopropyl)benzoate (CID 134645331) is ethyl 2-nitro-4-(2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 2-nitro-4-(2-oxopropyl)benzoate?
The canonical SMILES for ethyl 2-nitro-4-(2-oxopropyl)benzoate is CCOC(=O)c1ccc(CC(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-4-(2-oxopropyl)benzoate?
The InChIKey is PKVVNHZCXOLSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-18-12(15)10-5-4-9(6-8(2)14)7-11(10)13(16)17/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-nitro-4-(2-oxopropyl)benzoate?
ethyl 2-nitro-4-(2-oxopropyl)benzoate has a molecular weight of 251.24 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-4-(2-oxopropyl)benzoate is sourced from PubChem (CID 134645331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).