methyl (4E)-4-(phenylhydrazinylidene)pentanoate

C12H16N2O2 — CID 5355076

IUPACmethyl (4E)-4-(phenylhydrazinylidene)pentanoate
SMILESCOC(=O)CC/C(C)=N/Nc1ccccc1
InChIInChI=1S/C12H16N2O2/c1-10(8-9-12(15)16-2)13-14-11-6-4-3-5-7-11/h3-7,14H,8-9H2,1-2H3/b13-10+
InChIKeyPZMVWCPJOLBZHO-JLHYYAGUSA-N
MW220.27 g/mol
LogP2.43
Rot. Bonds5

About methyl (4E)-4-(phenylhydrazinylidene)pentanoate

methyl (4E)-4-(phenylhydrazinylidene)pentanoate (PubChem CID 5355076) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (4E)-4-(phenylhydrazinylidene)pentanoate.

Molecular Properties

Compound Namemethyl (4E)-4-(phenylhydrazinylidene)pentanoate
PubChem CID5355076
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl (4E)-4-(phenylhydrazinylidene)pentanoate
SMILESCOC(=O)CC/C(C)=N/Nc1ccccc1
InChIInChI=1S/C12H16N2O2/c1-10(8-9-12(15)16-2)13-14-11-6-4-3-5-7-11/h3-7,14H,8-9H2,1-2H3/b13-10+
InChIKeyPZMVWCPJOLBZHO-JLHYYAGUSA-N
XLogP2.43
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.43
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

methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate
CID 72942224
ethyl 2-[[2-[4-(phenylhydrazinylidene)pentanoylamino]acetyl]amino]acetate
CID 3281157
dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
CID 16646134
4-[(4-methoxyphenyl)hydrazinylidene]pentanoic acid
CID 131854983
3-[(4-methoxyphenyl)hydrazinylidene]-N-phenylbutanamide
CID 141011644
N-[(E)-undecan-2-ylideneamino]aniline
CID 5356948
4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
CID 5354683
N'-phenyl-3-(phenylhydrazinylidene)butanehydrazide
CID 5122748
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752
N'-anilino-2-oxopropanimidamide
CID 6340113
N-[(E)-[(E)-oct-6-en-2-ylidene]amino]aniline
CID 177464086

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-(phenylhydrazinylidene)pentanoate?
The IUPAC name of methyl (4E)-4-(phenylhydrazinylidene)pentanoate (CID 5355076) is methyl (4E)-4-(phenylhydrazinylidene)pentanoate.
What is the SMILES notation for methyl (4E)-4-(phenylhydrazinylidene)pentanoate?
The canonical SMILES for methyl (4E)-4-(phenylhydrazinylidene)pentanoate is COC(=O)CC/C(C)=N/Nc1ccccc1.
What is the InChIKey of methyl (4E)-4-(phenylhydrazinylidene)pentanoate?
The InChIKey is PZMVWCPJOLBZHO-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-10(8-9-12(15)16-2)13-14-11-6-4-3-5-7-11/h3-7,14H,8-9H2,1-2H3/b13-10+.
What are the key properties of methyl (4E)-4-(phenylhydrazinylidene)pentanoate?
methyl (4E)-4-(phenylhydrazinylidene)pentanoate has a molecular weight of 220.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-(phenylhydrazinylidene)pentanoate is sourced from PubChem (CID 5355076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).