ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate

C12H12BrNO5 — CID 134642538

IUPACethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CC(=O)CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12BrNO5/c1-2-19-12(16)9-4-3-8(5-10(15)7-13)11(6-9)14(17)18/h3-4,6H,2,5,7H2,1H3
InChIKeyWRQLMSGMHMYPNK-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.28
Rot. Bonds6

About ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate

ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate (PubChem CID 134642538) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
PubChem CID134642538
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Nameethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CC(=O)CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12BrNO5/c1-2-19-12(16)9-4-3-8(5-10(15)7-13)11(6-9)14(17)18/h3-4,6H,2,5,7H2,1H3
InChIKeyWRQLMSGMHMYPNK-UHFFFAOYSA-N
XLogP2.28
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961
ethyl 4-(bromomethyl)-3-(3-chloro-2-oxopropyl)benzoate
CID 134648844
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate (CID 134642538) is ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate is CCOC(=O)c1ccc(CC(=O)CBr)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate?
The InChIKey is WRQLMSGMHMYPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-2-19-12(16)9-4-3-8(5-10(15)7-13)11(6-9)14(17)18/h3-4,6H,2,5,7H2,1H3.
What are the key properties of ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate?
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate has a molecular weight of 330.13 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate is sourced from PubChem (CID 134642538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).