methyl 4-(bromomethyl)-3-hydrazinylbenzoate

C9H11BrN2O2 — CID 130783050

IUPACmethyl 4-(bromomethyl)-3-hydrazinylbenzoate
SMILESCOC(=O)c1ccc(CBr)c(NN)c1
InChIInChI=1S/C9H11BrN2O2/c1-14-9(13)6-2-3-7(5-10)8(4-6)12-11/h2-4,12H,5,11H2,1H3
InChIKeyYZLFVMRITJVHKP-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.65
Rot. Bonds3

About methyl 4-(bromomethyl)-3-hydrazinylbenzoate

methyl 4-(bromomethyl)-3-hydrazinylbenzoate (PubChem CID 130783050) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-3-hydrazinylbenzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-3-hydrazinylbenzoate
PubChem CID130783050
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Namemethyl 4-(bromomethyl)-3-hydrazinylbenzoate
SMILESCOC(=O)c1ccc(CBr)c(NN)c1
InChIInChI=1S/C9H11BrN2O2/c1-14-9(13)6-2-3-7(5-10)8(4-6)12-11/h2-4,12H,5,11H2,1H3
InChIKeyYZLFVMRITJVHKP-UHFFFAOYSA-N
XLogP1.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.65
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'}

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Related Compounds

methyl 4-(chloromethyl)-3-hydrazinylbenzoate
CID 130894965
methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 11695635
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
CID 158473412
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate
CID 159239339
methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-3-hydrazinylbenzoate?
The IUPAC name of methyl 4-(bromomethyl)-3-hydrazinylbenzoate (CID 130783050) is methyl 4-(bromomethyl)-3-hydrazinylbenzoate.
What is the SMILES notation for methyl 4-(bromomethyl)-3-hydrazinylbenzoate?
The canonical SMILES for methyl 4-(bromomethyl)-3-hydrazinylbenzoate is COC(=O)c1ccc(CBr)c(NN)c1.
What is the InChIKey of methyl 4-(bromomethyl)-3-hydrazinylbenzoate?
The InChIKey is YZLFVMRITJVHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-14-9(13)6-2-3-7(5-10)8(4-6)12-11/h2-4,12H,5,11H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-3-hydrazinylbenzoate?
methyl 4-(bromomethyl)-3-hydrazinylbenzoate has a molecular weight of 259.10 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-3-hydrazinylbenzoate is sourced from PubChem (CID 130783050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).