methyl 3-chloropropanehydrazonate

C4H9ClN2O — CID 175003886

IUPACmethyl 3-chloropropanehydrazonate
SMILESCOC(CCCl)=NN
InChIInChI=1S/C4H9ClN2O/c1-8-4(7-6)2-3-5/h2-3,6H2,1H3
InChIKeyINHUWPYGLKIKKM-UHFFFAOYSA-N
MW136.58 g/mol
LogP0.53
Rot. Bonds2

About methyl 3-chloropropanehydrazonate

methyl 3-chloropropanehydrazonate (PubChem CID 175003886) has the molecular formula C4H9ClN2O and a molecular weight of 136.58 g/mol. Its IUPAC name is methyl 3-chloropropanehydrazonate.

Molecular Properties

Compound Namemethyl 3-chloropropanehydrazonate
PubChem CID175003886
Molecular FormulaC4H9ClN2O
Molecular Weight136.58 g/mol
Exact Mass136.04
IUPAC Namemethyl 3-chloropropanehydrazonate
SMILESCOC(CCCl)=NN
InChIInChI=1S/C4H9ClN2O/c1-8-4(7-6)2-3-5/h2-3,6H2,1H3
InChIKeyINHUWPYGLKIKKM-UHFFFAOYSA-N
XLogP0.53
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloropropanehydrazonate?
The IUPAC name of methyl 3-chloropropanehydrazonate (CID 175003886) is methyl 3-chloropropanehydrazonate.
What is the SMILES notation for methyl 3-chloropropanehydrazonate?
The canonical SMILES for methyl 3-chloropropanehydrazonate is COC(CCCl)=NN.
What is the InChIKey of methyl 3-chloropropanehydrazonate?
The InChIKey is INHUWPYGLKIKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClN2O/c1-8-4(7-6)2-3-5/h2-3,6H2,1H3.
What are the key properties of methyl 3-chloropropanehydrazonate?
methyl 3-chloropropanehydrazonate has a molecular weight of 136.58 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloropropanehydrazonate is sourced from PubChem (CID 175003886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).