methyl 4-(chloromethyl)-3-hydrazinylbenzoate

C9H11ClN2O2 — CID 130894965

IUPACmethyl 4-(chloromethyl)-3-hydrazinylbenzoate
SMILESCOC(=O)c1ccc(CCl)c(NN)c1
InChIInChI=1S/C9H11ClN2O2/c1-14-9(13)6-2-3-7(5-10)8(4-6)12-11/h2-4,12H,5,11H2,1H3
InChIKeyRQLJXQFULFJNBF-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.50
Rot. Bonds3

About methyl 4-(chloromethyl)-3-hydrazinylbenzoate

methyl 4-(chloromethyl)-3-hydrazinylbenzoate (PubChem CID 130894965) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-3-hydrazinylbenzoate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-3-hydrazinylbenzoate
PubChem CID130894965
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Namemethyl 4-(chloromethyl)-3-hydrazinylbenzoate
SMILESCOC(=O)c1ccc(CCl)c(NN)c1
InChIInChI=1S/C9H11ClN2O2/c1-14-9(13)6-2-3-7(5-10)8(4-6)12-11/h2-4,12H,5,11H2,1H3
InChIKeyRQLJXQFULFJNBF-UHFFFAOYSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.50
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-(bromomethyl)-3-hydrazinylbenzoate
CID 130783050
methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate
CID 131373330
methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134648996
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
[5-(chloromethyl)-2-ethylphenyl]hydrazine
CID 131050759
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-3-hydrazinylbenzoate?
The IUPAC name of methyl 4-(chloromethyl)-3-hydrazinylbenzoate (CID 130894965) is methyl 4-(chloromethyl)-3-hydrazinylbenzoate.
What is the SMILES notation for methyl 4-(chloromethyl)-3-hydrazinylbenzoate?
The canonical SMILES for methyl 4-(chloromethyl)-3-hydrazinylbenzoate is COC(=O)c1ccc(CCl)c(NN)c1.
What is the InChIKey of methyl 4-(chloromethyl)-3-hydrazinylbenzoate?
The InChIKey is RQLJXQFULFJNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/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-(chloromethyl)-3-hydrazinylbenzoate?
methyl 4-(chloromethyl)-3-hydrazinylbenzoate has a molecular weight of 214.65 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-3-hydrazinylbenzoate is sourced from PubChem (CID 130894965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).