ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate

C12H12BrNO5 — CID 134644325

IUPACethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
SMILESCCOC(=O)c1ccc(C(=O)CCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrNO5/c1-2-19-12(16)9-4-3-8(11(15)5-6-13)7-10(9)14(17)18/h3-4,7H,2,5-6H2,1H3
InChIKeyZMVJFVHOBMIJPN-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.74
Rot. Bonds6

About ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate

ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate (PubChem CID 134644325) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
PubChem CID134644325
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Nameethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
SMILESCCOC(=O)c1ccc(C(=O)CCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrNO5/c1-2-19-12(16)9-4-3-8(11(15)5-6-13)7-10(9)14(17)18/h3-4,7H,2,5-6H2,1H3
InChIKeyZMVJFVHOBMIJPN-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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-fluoro-2-nitrobenzoate
CID 46311379
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate?
The IUPAC name of ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate (CID 134644325) is ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate.
What is the SMILES notation for ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate?
The canonical SMILES for ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate is CCOC(=O)c1ccc(C(=O)CCBr)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate?
The InChIKey is ZMVJFVHOBMIJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-2-19-12(16)9-4-3-8(11(15)5-6-13)7-10(9)14(17)18/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate?
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate has a molecular weight of 330.13 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate is sourced from PubChem (CID 134644325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).