methyl 2-(benzylideneamino)-4-cyanobutanoate

C13H14N2O2 — CID 24976831

IUPACmethyl 2-(benzylideneamino)-4-cyanobutanoate
SMILESCOC(=O)C(CCC#N)/N=C/c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12(8-5-9-14)15-10-11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8H2,1H3/b15-10+
InChIKeyOEUVOOBMHUPTCD-XNTDXEJSSA-N
MW230.27 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-(benzylideneamino)-4-cyanobutanoate

methyl 2-(benzylideneamino)-4-cyanobutanoate (PubChem CID 24976831) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)-4-cyanobutanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)-4-cyanobutanoate
PubChem CID24976831
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 2-(benzylideneamino)-4-cyanobutanoate
SMILESCOC(=O)C(CCC#N)/N=C/c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12(8-5-9-14)15-10-11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8H2,1H3/b15-10+
InChIKeyOEUVOOBMHUPTCD-XNTDXEJSSA-N
XLogP1.95
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzylideneamino)-4-cyanobutanoate
CID 11207281
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
CID 86196794
methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 67997651
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
CID 22820340
methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
CID 158119010
methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
CID 10386599
(2R)-2-(benzylideneamino)-4-methylpentanamide
CID 71352667
methyl 2-[(4-chlorophenyl)methylideneamino]-3-hydroxypropanoate
CID 86171147

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)-4-cyanobutanoate?
The IUPAC name of methyl 2-(benzylideneamino)-4-cyanobutanoate (CID 24976831) is methyl 2-(benzylideneamino)-4-cyanobutanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)-4-cyanobutanoate?
The canonical SMILES for methyl 2-(benzylideneamino)-4-cyanobutanoate is COC(=O)C(CCC#N)/N=C/c1ccccc1.
What is the InChIKey of methyl 2-(benzylideneamino)-4-cyanobutanoate?
The InChIKey is OEUVOOBMHUPTCD-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)12(8-5-9-14)15-10-11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8H2,1H3/b15-10+.
What are the key properties of methyl 2-(benzylideneamino)-4-cyanobutanoate?
methyl 2-(benzylideneamino)-4-cyanobutanoate has a molecular weight of 230.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)-4-cyanobutanoate is sourced from PubChem (CID 24976831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).