ethyl 5-(bromomethyl)-2-hydrazinylbenzoate

C10H13BrN2O2 — CID 134648710

IUPACethyl 5-(bromomethyl)-2-hydrazinylbenzoate
SMILESCCOC(=O)c1cc(CBr)ccc1NN
InChIInChI=1S/C10H13BrN2O2/c1-2-15-10(14)8-5-7(6-11)3-4-9(8)13-12/h3-5,13H,2,6,12H2,1H3
InChIKeyBSSVSINFBGNCPZ-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.04
Rot. Bonds4

About ethyl 5-(bromomethyl)-2-hydrazinylbenzoate

ethyl 5-(bromomethyl)-2-hydrazinylbenzoate (PubChem CID 134648710) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-2-hydrazinylbenzoate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-2-hydrazinylbenzoate
PubChem CID134648710
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Nameethyl 5-(bromomethyl)-2-hydrazinylbenzoate
SMILESCCOC(=O)c1cc(CBr)ccc1NN
InChIInChI=1S/C10H13BrN2O2/c1-2-15-10(14)8-5-7(6-11)3-4-9(8)13-12/h3-5,13H,2,6,12H2,1H3
InChIKeyBSSVSINFBGNCPZ-UHFFFAOYSA-N
XLogP2.04
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-(bromomethyl)-2-hydrazinylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethoxycarbonyl-4-hydrazinylphenyl)acetic acid
CID 134640848
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 2-(bromomethyl)-3-hydrazinylbenzoate
CID 134648707
ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
CID 134648960
ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
CID 139792676
diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
CID 141448737
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-2-hydrazinylbenzoate?
The IUPAC name of ethyl 5-(bromomethyl)-2-hydrazinylbenzoate (CID 134648710) is ethyl 5-(bromomethyl)-2-hydrazinylbenzoate.
What is the SMILES notation for ethyl 5-(bromomethyl)-2-hydrazinylbenzoate?
The canonical SMILES for ethyl 5-(bromomethyl)-2-hydrazinylbenzoate is CCOC(=O)c1cc(CBr)ccc1NN.
What is the InChIKey of ethyl 5-(bromomethyl)-2-hydrazinylbenzoate?
The InChIKey is BSSVSINFBGNCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-2-15-10(14)8-5-7(6-11)3-4-9(8)13-12/h3-5,13H,2,6,12H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-2-hydrazinylbenzoate?
ethyl 5-(bromomethyl)-2-hydrazinylbenzoate has a molecular weight of 273.13 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-2-hydrazinylbenzoate is sourced from PubChem (CID 134648710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).