ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate

C14H18BrN3O3 — CID 134984935

IUPACethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate
SMILESCCOC(=O)c1ccc(N/N=N/CCBr)c(C(=O)CC)c1
InChIInChI=1S/C14H18BrN3O3/c1-3-13(19)11-9-10(14(20)21-4-2)5-6-12(11)17-18-16-8-7-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyBIVVLWBQSXRQBK-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.63
Rot. Bonds8

About ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate

ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate (PubChem CID 134984935) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate
PubChem CID134984935
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Nameethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate
SMILESCCOC(=O)c1ccc(N/N=N/CCBr)c(C(=O)CC)c1
InChIInChI=1S/C14H18BrN3O3/c1-3-13(19)11-9-10(14(20)21-4-2)5-6-12(11)17-18-16-8-7-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyBIVVLWBQSXRQBK-UHFFFAOYSA-N
XLogP3.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
ethyl 4-(difluoromethyl)-3-propanoylbenzoate
CID 134644741
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 3-propanoyl-1H-indole-5-carboxylate
CID 170857376
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 4-hydrazinyl-3-sulfanylbenzoate
CID 131053628
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate?
The IUPAC name of ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate (CID 134984935) is ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate.
What is the SMILES notation for ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate?
The canonical SMILES for ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate is CCOC(=O)c1ccc(N/N=N/CCBr)c(C(=O)CC)c1.
What is the InChIKey of ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate?
The InChIKey is BIVVLWBQSXRQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-3-13(19)11-9-10(14(20)21-4-2)5-6-12(11)17-18-16-8-7-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate?
ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate has a molecular weight of 356.22 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate is sourced from PubChem (CID 134984935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).