ethyl 3-(2-bromoacetyl)benzenecarboximidate

C11H12BrNO2 — CID 13318672

IUPACethyl 3-(2-bromoacetyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(C(=O)CBr)c1
InChIInChI=1S/C11H12BrNO2/c1-2-15-11(13)9-5-3-4-8(6-9)10(14)7-12/h3-6,13H,2,7H2,1H3/b13-11-
InChIKeyOVDYFMWEMRQMAV-QBFSEMIESA-N
MW270.13 g/mol
LogP2.63
Rot. Bonds4

About ethyl 3-(2-bromoacetyl)benzenecarboximidate

ethyl 3-(2-bromoacetyl)benzenecarboximidate (PubChem CID 13318672) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is ethyl 3-(2-bromoacetyl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-(2-bromoacetyl)benzenecarboximidate
PubChem CID13318672
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Nameethyl 3-(2-bromoacetyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(C(=O)CBr)c1
InChIInChI=1S/C11H12BrNO2/c1-2-15-11(13)9-5-3-4-8(6-9)10(14)7-12/h3-6,13H,2,7H2,1H3/b13-11-
InChIKeyOVDYFMWEMRQMAV-QBFSEMIESA-N
XLogP2.63
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(C-ethoxycarbonimidoyl)phenyl]boronic acid
CID 55266619
ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride
CID 22996228
ethane;ethyl 3,5-dimethylbenzenecarboximidate
CID 145326468
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
CID 91099548
ethyl 3-pyrazol-1-ylbenzenecarboximidate
CID 175336696
2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
CID 165357218
2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate
CID 131742717
ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride
CID 70618744
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromoacetyl)benzenecarboximidate?
The IUPAC name of ethyl 3-(2-bromoacetyl)benzenecarboximidate (CID 13318672) is ethyl 3-(2-bromoacetyl)benzenecarboximidate.
What is the SMILES notation for ethyl 3-(2-bromoacetyl)benzenecarboximidate?
The canonical SMILES for ethyl 3-(2-bromoacetyl)benzenecarboximidate is [H]/N=C(\OCC)c1cccc(C(=O)CBr)c1.
What is the InChIKey of ethyl 3-(2-bromoacetyl)benzenecarboximidate?
The InChIKey is OVDYFMWEMRQMAV-QBFSEMIESA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-15-11(13)9-5-3-4-8(6-9)10(14)7-12/h3-6,13H,2,7H2,1H3/b13-11-.
What are the key properties of ethyl 3-(2-bromoacetyl)benzenecarboximidate?
ethyl 3-(2-bromoacetyl)benzenecarboximidate has a molecular weight of 270.13 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromoacetyl)benzenecarboximidate is sourced from PubChem (CID 13318672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).