ethyl 3-nitro-5-propanoylbenzoate

C12H13NO5 — CID 134644321

IUPACethyl 3-nitro-5-propanoylbenzoate
SMILESCCOC(=O)c1cc(C(=O)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c1-3-11(14)8-5-9(12(15)18-4-2)7-10(6-8)13(16)17/h5-7H,3-4H2,1-2H3
InChIKeyGPVRKEQHVBQXCV-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.36
Rot. Bonds5

About ethyl 3-nitro-5-propanoylbenzoate

ethyl 3-nitro-5-propanoylbenzoate (PubChem CID 134644321) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 3-nitro-5-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 3-nitro-5-propanoylbenzoate
PubChem CID134644321
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 3-nitro-5-propanoylbenzoate
SMILESCCOC(=O)c1cc(C(=O)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c1-3-11(14)8-5-9(12(15)18-4-2)7-10(6-8)13(16)17/h5-7H,3-4H2,1-2H3
InChIKeyGPVRKEQHVBQXCV-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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

ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 9111307
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
ethyl 3-nitro-5-(3-oxopropyl)benzoate
CID 134641921
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
ethyl 3-methylsulfanyl-5-propanoylbenzoate
CID 134641941
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-5-propanoylbenzoate?
The IUPAC name of ethyl 3-nitro-5-propanoylbenzoate (CID 134644321) is ethyl 3-nitro-5-propanoylbenzoate.
What is the SMILES notation for ethyl 3-nitro-5-propanoylbenzoate?
The canonical SMILES for ethyl 3-nitro-5-propanoylbenzoate is CCOC(=O)c1cc(C(=O)CC)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-5-propanoylbenzoate?
The InChIKey is GPVRKEQHVBQXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-11(14)8-5-9(12(15)18-4-2)7-10(6-8)13(16)17/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-nitro-5-propanoylbenzoate?
ethyl 3-nitro-5-propanoylbenzoate has a molecular weight of 251.24 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-5-propanoylbenzoate is sourced from PubChem (CID 134644321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).