methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate

C13H16N2O3 — CID 23268413

IUPACmethyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate
SMILESCOC(=O)/C=C(/C)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16N2O3/c1-9-4-6-11(7-5-9)13(17)15-14-10(2)8-12(16)18-3/h4-8,14H,1-3H3,(H,15,17)/b10-8-
InChIKeyVMIAOCRMJIKMRW-NTMALXAHSA-N
MW248.28 g/mol
LogP1.31
Rot. Bonds4

About methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate

methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate (PubChem CID 23268413) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate
PubChem CID23268413
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate
SMILESCOC(=O)/C=C(/C)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16N2O3/c1-9-4-6-11(7-5-9)13(17)15-14-10(2)8-12(16)18-3/h4-8,14H,1-3H3,(H,15,17)/b10-8-
InChIKeyVMIAOCRMJIKMRW-NTMALXAHSA-N
XLogP1.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

actinium;[(Z)-3-methoxy-1-(4-methylphenyl)-3-oxoprop-1-enyl]azanide
CID 59082650
ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate
CID 5152071
(Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2146278
[(4-methylbenzoyl)amino] (Z)-3-(4-methylanilino)but-2-enoate
CID 18530198
1-methyl-3-[(4-methylbenzoyl)amino]urea
CID 3271870
N'-(4-methylbenzoyl)pyridine-4-carbohydrazide
CID 788109
3,5-dichloro-4-methoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9366541
N'-(2-bromoacetyl)-4-methylbenzohydrazide
CID 54560868
4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide
CID 4525468
4-methyl-N'-[4-(trifluoromethylsulfanyl)benzoyl]benzohydrazide
CID 9086775
2,3,4-trimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 7979201
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate (CID 23268413) is methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate is COC(=O)/C=C(/C)NNC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate?
The InChIKey is VMIAOCRMJIKMRW-NTMALXAHSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-4-6-11(7-5-9)13(17)15-14-10(2)8-12(16)18-3/h4-8,14H,1-3H3,(H,15,17)/b10-8-.
What are the key properties of methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate?
methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate is sourced from PubChem (CID 23268413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).