methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate

C12H13ClN2O4 — CID 4511035

IUPACmethyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2O4/c1-19-11(17)7-6-10(16)14-15-12(18)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3,(H,14,16)(H,15,18)
InChIKeyQZKIGPQMJOBTIY-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.05
Rot. Bonds4

About methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate

methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate (PubChem CID 4511035) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
PubChem CID4511035
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Namemethyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2O4/c1-19-11(17)7-6-10(16)14-15-12(18)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3,(H,14,16)(H,15,18)
InChIKeyQZKIGPQMJOBTIY-UHFFFAOYSA-N
XLogP1.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 19644735
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 19644736
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 17260595
4-[2-(2-chlorobenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4545792
1-N',4-N'-bis(2-methylbenzoyl)butanedihydrazide
CID 4630875
2-chloro-N'-[4-oxo-4-(4-propylphenyl)butanoyl]benzohydrazide
CID 9339826
2-chloro-N'-[2-(2,6-dichlorophenyl)acetyl]benzohydrazide
CID 35929309
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]acetate
CID 27682431
methyl 4-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 1037884
2-chloro-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]benzohydrazide
CID 8870426
2-chloro-N'-(4-methoxybenzoyl)benzohydrazide
CID 2170875
[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-chlorobenzoate
CID 9067593

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate (CID 4511035) is methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate is COC(=O)CCC(=O)NNC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
The InChIKey is QZKIGPQMJOBTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-19-11(17)7-6-10(16)14-15-12(18)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3,(H,14,16)(H,15,18).
What are the key properties of methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate has a molecular weight of 284.70 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 4511035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).