methyl 3-phenyliminobutanoate

C11H13NO2 — CID 19796785

IUPACmethyl 3-phenyliminobutanoate
SMILESCOC(=O)C/C(C)=N/c1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(8-11(13)14-2)12-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b12-9+
InChIKeyQHFJJXUEKAPXKW-FMIVXFBMSA-N
MW191.23 g/mol
LogP2.34
Rot. Bonds3

About methyl 3-phenyliminobutanoate

methyl 3-phenyliminobutanoate (PubChem CID 19796785) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 3-phenyliminobutanoate.

Molecular Properties

Compound Namemethyl 3-phenyliminobutanoate
PubChem CID19796785
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 3-phenyliminobutanoate
SMILESCOC(=O)C/C(C)=N/c1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(8-11(13)14-2)12-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b12-9+
InChIKeyQHFJJXUEKAPXKW-FMIVXFBMSA-N
XLogP2.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Phenylimino-2-pentanone
CID 778754
Ethyl 5-phenyliminodithiazole-4-carboxylate
CID 44569429
2-(Phenylimino)-3,3,3-trifluoropropionic acid ethyl ester
CID 15273553
Dimethyl 2-(phenylimino)malonate
CID 13331461
Methyl 3,3,3-trifluoro-2-(phenylimino)propanoate
CID 13699611
ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
CID 134921680
methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
CID 134921844
Ethyl 3-(4-fluorophenyl)iminobutanoate
CID 139237300
Methyl 3,3,3-trifluoro-2-(phenyliminomethyl)propanoate
CID 178342588
Acetic acid, (phenylimino)-, ethyl ester
CID 7095267
Ethyl 3-(4-chlorophenyl)iminobutanoate
CID 10421751
Ethanimidic acid, N-phenyl-, methyl ester
CID 11829613

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyliminobutanoate?
The IUPAC name of methyl 3-phenyliminobutanoate (CID 19796785) is methyl 3-phenyliminobutanoate.
What is the SMILES notation for methyl 3-phenyliminobutanoate?
The canonical SMILES for methyl 3-phenyliminobutanoate is COC(=O)C/C(C)=N/c1ccccc1.
What is the InChIKey of methyl 3-phenyliminobutanoate?
The InChIKey is QHFJJXUEKAPXKW-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(8-11(13)14-2)12-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b12-9+.
What are the key properties of methyl 3-phenyliminobutanoate?
methyl 3-phenyliminobutanoate has a molecular weight of 191.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyliminobutanoate is sourced from PubChem (CID 19796785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).