ethyl 2-(bromomethyl)-3-hydrazinylbenzoate

C10H13BrN2O2 — CID 134648707

IUPACethyl 2-(bromomethyl)-3-hydrazinylbenzoate
SMILESCCOC(=O)c1cccc(NN)c1CBr
InChIInChI=1S/C10H13BrN2O2/c1-2-15-10(14)7-4-3-5-9(13-12)8(7)6-11/h3-5,13H,2,6,12H2,1H3
InChIKeyVMQYWBVACWPACF-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-(bromomethyl)-3-hydrazinylbenzoate

ethyl 2-(bromomethyl)-3-hydrazinylbenzoate (PubChem CID 134648707) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-3-hydrazinylbenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-3-hydrazinylbenzoate
PubChem CID134648707
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Nameethyl 2-(bromomethyl)-3-hydrazinylbenzoate
SMILESCCOC(=O)c1cccc(NN)c1CBr
InChIInChI=1S/C10H13BrN2O2/c1-2-15-10(14)7-4-3-5-9(13-12)8(7)6-11/h3-5,13H,2,6,12H2,1H3
InChIKeyVMQYWBVACWPACF-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'}

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Related Compounds

ethyl 2-cyano-3-hydrazinylbenzoate
CID 134642108
ethyl 5-(bromomethyl)-2-hydrazinylbenzoate
CID 134648710
ethyl 2-bromo-6-hydrazinylbenzoate
CID 131011841
ethyl 2,3-bis(fluoroamino)benzoate
CID 141129838
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
CID 134645419
ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
CID 131266769
ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-3-hydrazinylbenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-3-hydrazinylbenzoate (CID 134648707) is ethyl 2-(bromomethyl)-3-hydrazinylbenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-3-hydrazinylbenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-3-hydrazinylbenzoate is CCOC(=O)c1cccc(NN)c1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-3-hydrazinylbenzoate?
The InChIKey is VMQYWBVACWPACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-2-15-10(14)7-4-3-5-9(13-12)8(7)6-11/h3-5,13H,2,6,12H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-3-hydrazinylbenzoate?
ethyl 2-(bromomethyl)-3-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 2-(bromomethyl)-3-hydrazinylbenzoate is sourced from PubChem (CID 134648707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).