ethyl 3-(2-bromoethylcarbamoylamino)benzoate

C12H15BrN2O3 — CID 11324499

IUPACethyl 3-(2-bromoethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCCBr)c1
InChIInChI=1S/C12H15BrN2O3/c1-2-18-11(16)9-4-3-5-10(8-9)15-12(17)14-7-6-13/h3-5,8H,2,6-7H2,1H3,(H2,14,15,17)
InChIKeyUBDZDPFWLQHHRM-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.38
Rot. Bonds5

About ethyl 3-(2-bromoethylcarbamoylamino)benzoate

ethyl 3-(2-bromoethylcarbamoylamino)benzoate (PubChem CID 11324499) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is ethyl 3-(2-bromoethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-bromoethylcarbamoylamino)benzoate
PubChem CID11324499
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Nameethyl 3-(2-bromoethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCCBr)c1
InChIInChI=1S/C12H15BrN2O3/c1-2-18-11(16)9-4-3-5-10(8-9)15-12(17)14-7-6-13/h3-5,8H,2,6-7H2,1H3,(H2,14,15,17)
InChIKeyUBDZDPFWLQHHRM-UHFFFAOYSA-N
XLogP2.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
CID 3693237
ethyl 3-acetamidobenzoate
CID 700589
[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride
CID 10689837
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
CID 23739414
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromoethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 3-(2-bromoethylcarbamoylamino)benzoate (CID 11324499) is ethyl 3-(2-bromoethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 3-(2-bromoethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 3-(2-bromoethylcarbamoylamino)benzoate is CCOC(=O)c1cccc(NC(=O)NCCBr)c1.
What is the InChIKey of ethyl 3-(2-bromoethylcarbamoylamino)benzoate?
The InChIKey is UBDZDPFWLQHHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-18-11(16)9-4-3-5-10(8-9)15-12(17)14-7-6-13/h3-5,8H,2,6-7H2,1H3,(H2,14,15,17).
What are the key properties of ethyl 3-(2-bromoethylcarbamoylamino)benzoate?
ethyl 3-(2-bromoethylcarbamoylamino)benzoate has a molecular weight of 315.17 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromoethylcarbamoylamino)benzoate is sourced from PubChem (CID 11324499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).