ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate

C14H18N2O4 — CID 5119710

IUPACethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NNC(=O)c1cccc(C)c1
InChIInChI=1S/C14H18N2O4/c1-3-20-13(18)8-7-12(17)15-16-14(19)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,17)(H,16,19)
InChIKeySRZQUILCZFAPMR-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.10
Rot. Bonds5

About ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate

ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate (PubChem CID 5119710) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
PubChem CID5119710
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NNC(=O)c1cccc(C)c1
InChIInChI=1S/C14H18N2O4/c1-3-20-13(18)8-7-12(17)15-16-14(19)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,17)(H,16,19)
InChIKeySRZQUILCZFAPMR-UHFFFAOYSA-N
XLogP1.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.10
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-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 4946923
3-methyl-N'-octanoylbenzohydrazide
CID 2218282
ethyl 3-[4-[(3-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17252370
ethyl 4-[2-(4-ethylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 9088083
ethyl 4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 9086442
3-methyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 732321
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
butyl 3-[2-(3-methylbenzoyl)hydrazinyl]propanoate
CID 42631180
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
3-methyl-N-[4-[(propanoylamino)carbamoyl]phenyl]benzamide
CID 909687
ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
CID 81363588
N-[(butanoylamino)carbamothioyl]-3-methylbenzamide
CID 17340116

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate (CID 5119710) is ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)NNC(=O)c1cccc(C)c1.
What is the InChIKey of ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate?
The InChIKey is SRZQUILCZFAPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-20-13(18)8-7-12(17)15-16-14(19)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,17)(H,16,19).
What are the key properties of ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate?
ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate has a molecular weight of 278.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 5119710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).