ethyl N-benzoyl-3-bromobenzenecarboximidate

C16H14BrNO2 — CID 118586783

IUPACethyl N-benzoyl-3-bromobenzenecarboximidate
SMILESCCO/C(=N\C(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrNO2/c1-2-20-16(13-9-6-10-14(17)11-13)18-15(19)12-7-4-3-5-8-12/h3-11H,2H2,1H3/b18-16-
InChIKeyNTZKYTAXSXKSSF-VLGSPTGOSA-N
MW332.20 g/mol
LogP4.07
Rot. Bonds3

About ethyl N-benzoyl-3-bromobenzenecarboximidate

ethyl N-benzoyl-3-bromobenzenecarboximidate (PubChem CID 118586783) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is ethyl N-benzoyl-3-bromobenzenecarboximidate.

Molecular Properties

Compound Nameethyl N-benzoyl-3-bromobenzenecarboximidate
PubChem CID118586783
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Nameethyl N-benzoyl-3-bromobenzenecarboximidate
SMILESCCO/C(=N\C(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrNO2/c1-2-20-16(13-9-6-10-14(17)11-13)18-15(19)12-7-4-3-5-8-12/h3-11H,2H2,1H3/b18-16-
InChIKeyNTZKYTAXSXKSSF-VLGSPTGOSA-N
XLogP4.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate
CID 155114411
bromobenzene;3-ethoxybenzoic acid
CID 174626248
3-bromo-N-sulfanylidenebenzamide
CID 58039708
3-bromobenzoic acid;ethane
CID 143530590
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate
CID 122508467
ethyl N-(3-bromophenyl)-N-carbamoylcarbamate
CID 3054380
ethane;propane;N-propan-2-ylidenebenzamide
CID 91020892
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
CID 6368102
CID 6368102
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
CID 101035692

Frequently Asked Questions

What is the IUPAC name of ethyl N-benzoyl-3-bromobenzenecarboximidate?
The IUPAC name of ethyl N-benzoyl-3-bromobenzenecarboximidate (CID 118586783) is ethyl N-benzoyl-3-bromobenzenecarboximidate.
What is the SMILES notation for ethyl N-benzoyl-3-bromobenzenecarboximidate?
The canonical SMILES for ethyl N-benzoyl-3-bromobenzenecarboximidate is CCO/C(=N\C(=O)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of ethyl N-benzoyl-3-bromobenzenecarboximidate?
The InChIKey is NTZKYTAXSXKSSF-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-2-20-16(13-9-6-10-14(17)11-13)18-15(19)12-7-4-3-5-8-12/h3-11H,2H2,1H3/b18-16-.
What are the key properties of ethyl N-benzoyl-3-bromobenzenecarboximidate?
ethyl N-benzoyl-3-bromobenzenecarboximidate has a molecular weight of 332.20 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzoyl-3-bromobenzenecarboximidate is sourced from PubChem (CID 118586783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).