ethyl 4-bromo-3-hydrazinylbenzoate

C9H11BrN2O2 — CID 131028367

IUPACethyl 4-bromo-3-hydrazinylbenzoate
SMILESCCOC(=O)c1ccc(Br)c(NN)c1
InChIInChI=1S/C9H11BrN2O2/c1-2-14-9(13)6-3-4-7(10)8(5-6)12-11/h3-5,12H,2,11H2,1H3
InChIKeyMHMIQXIMBRJUEW-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.91
Rot. Bonds3

About ethyl 4-bromo-3-hydrazinylbenzoate

ethyl 4-bromo-3-hydrazinylbenzoate (PubChem CID 131028367) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is ethyl 4-bromo-3-hydrazinylbenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-hydrazinylbenzoate
PubChem CID131028367
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Nameethyl 4-bromo-3-hydrazinylbenzoate
SMILESCCOC(=O)c1ccc(Br)c(NN)c1
InChIInChI=1S/C9H11BrN2O2/c1-2-14-9(13)6-3-4-7(10)8(5-6)12-11/h3-5,12H,2,11H2,1H3
InChIKeyMHMIQXIMBRJUEW-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3-hydrazinyl-4-iodobenzoate
CID 131192878
ethyl 3-hydrazinyl-4-methylsulfanylbenzoate
CID 134642597
ethyl 4-hydrazinyl-3-sulfanylbenzoate
CID 131053628
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 2-bromo-6-hydrazinylbenzoate
CID 131011841
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-hydrazinylbenzoate?
The IUPAC name of ethyl 4-bromo-3-hydrazinylbenzoate (CID 131028367) is ethyl 4-bromo-3-hydrazinylbenzoate.
What is the SMILES notation for ethyl 4-bromo-3-hydrazinylbenzoate?
The canonical SMILES for ethyl 4-bromo-3-hydrazinylbenzoate is CCOC(=O)c1ccc(Br)c(NN)c1.
What is the InChIKey of ethyl 4-bromo-3-hydrazinylbenzoate?
The InChIKey is MHMIQXIMBRJUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-2-14-9(13)6-3-4-7(10)8(5-6)12-11/h3-5,12H,2,11H2,1H3.
What are the key properties of ethyl 4-bromo-3-hydrazinylbenzoate?
ethyl 4-bromo-3-hydrazinylbenzoate has a molecular weight of 259.10 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-hydrazinylbenzoate is sourced from PubChem (CID 131028367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).