methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate

C11H12BrClN2O2 — CID 156758686

IUPACmethyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate
SMILESCC/C(=N/Nc1ccc(Cl)c(Br)c1)C(=O)OC
InChIInChI=1S/C11H12BrClN2O2/c1-3-10(11(16)17-2)15-14-7-4-5-9(13)8(12)6-7/h4-6,14H,3H2,1-2H3/b15-10-
InChIKeyCJAQQQVZOKRLQM-GDNBJRDFSA-N
MW319.59 g/mol
LogP3.45
Rot. Bonds4

About methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate

methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate (PubChem CID 156758686) has the molecular formula C11H12BrClN2O2 and a molecular weight of 319.59 g/mol. Its IUPAC name is methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate
PubChem CID156758686
Molecular FormulaC11H12BrClN2O2
Molecular Weight319.59 g/mol
Exact Mass317.98
IUPAC Namemethyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate
SMILESCC/C(=N/Nc1ccc(Cl)c(Br)c1)C(=O)OC
InChIInChI=1S/C11H12BrClN2O2/c1-3-10(11(16)17-2)15-14-7-4-5-9(13)8(12)6-7/h4-6,14H,3H2,1-2H3/b15-10-
InChIKeyCJAQQQVZOKRLQM-GDNBJRDFSA-N
XLogP3.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate?
The IUPAC name of methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate (CID 156758686) is methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate.
What is the SMILES notation for methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate?
The canonical SMILES for methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate is CC/C(=N/Nc1ccc(Cl)c(Br)c1)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate?
The InChIKey is CJAQQQVZOKRLQM-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H12BrClN2O2/c1-3-10(11(16)17-2)15-14-7-4-5-9(13)8(12)6-7/h4-6,14H,3H2,1-2H3/b15-10-.
What are the key properties of methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate?
methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate has a molecular weight of 319.59 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate is sourced from PubChem (CID 156758686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).