methyl 2-(benzoylhydrazinylidene)pentanoate

C13H16N2O3 — CID 54248555

IUPACmethyl 2-(benzoylhydrazinylidene)pentanoate
SMILESCCCC(=NNC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C13H16N2O3/c1-3-7-11(13(17)18-2)14-15-12(16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,16)
InChIKeyQVBNLYGGYMQURB-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-(benzoylhydrazinylidene)pentanoate

methyl 2-(benzoylhydrazinylidene)pentanoate (PubChem CID 54248555) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-(benzoylhydrazinylidene)pentanoate.

Molecular Properties

Compound Namemethyl 2-(benzoylhydrazinylidene)pentanoate
PubChem CID54248555
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-(benzoylhydrazinylidene)pentanoate
SMILESCCCC(=NNC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C13H16N2O3/c1-3-7-11(13(17)18-2)14-15-12(16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,16)
InChIKeyQVBNLYGGYMQURB-UHFFFAOYSA-N
XLogP1.75
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.75
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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Related Compounds

3,4-dimethoxy-N-(1-phenylbutylideneamino)benzamide
CID 3988968
N-(pentan-3-ylideneamino)benzamide
CID 4611553
4-amino-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6392052
N-(heptan-4-ylideneamino)-4-phenylbenzamide
CID 5067120
4-benzamido-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6367877
dimethyl (2Z)-2-[(2-hydroxybenzoyl)hydrazinylidene]pentanedioate
CID 43834949
3-iodo-4-methoxy-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6117993
dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
CID 27001711
4-methoxy-N-[(E)-1-phenylhexylideneamino]benzamide
CID 6370113
2-methoxy-N-(1-phenylpentylideneamino)benzamide
CID 4692149
N-[(E)-(1-amino-2-methoxyethylidene)amino]benzamide
CID 91616878
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzoylhydrazinylidene)pentanoate?
The IUPAC name of methyl 2-(benzoylhydrazinylidene)pentanoate (CID 54248555) is methyl 2-(benzoylhydrazinylidene)pentanoate.
What is the SMILES notation for methyl 2-(benzoylhydrazinylidene)pentanoate?
The canonical SMILES for methyl 2-(benzoylhydrazinylidene)pentanoate is CCCC(=NNC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(benzoylhydrazinylidene)pentanoate?
The InChIKey is QVBNLYGGYMQURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-7-11(13(17)18-2)14-15-12(16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-(benzoylhydrazinylidene)pentanoate?
methyl 2-(benzoylhydrazinylidene)pentanoate has a molecular weight of 248.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzoylhydrazinylidene)pentanoate is sourced from PubChem (CID 54248555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).