methyl 4-[(4-chlorophenyl)methylideneamino]butanoate

C12H14ClNO2 — CID 11379452

IUPACmethyl 4-[(4-chlorophenyl)methylideneamino]butanoate
SMILESCOC(=O)CCC/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)3-2-8-14-9-10-4-6-11(13)7-5-10/h4-7,9H,2-3,8H2,1H3/b14-9+
InChIKeyCSKVAFYIXUEYQR-NTEUORMPSA-N
MW239.70 g/mol
LogP2.71
Rot. Bonds5

About methyl 4-[(4-chlorophenyl)methylideneamino]butanoate

methyl 4-[(4-chlorophenyl)methylideneamino]butanoate (PubChem CID 11379452) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methylideneamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methylideneamino]butanoate
PubChem CID11379452
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl 4-[(4-chlorophenyl)methylideneamino]butanoate
SMILESCOC(=O)CCC/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)3-2-8-14-9-10-4-6-11(13)7-5-10/h4-7,9H,2-3,8H2,1H3/b14-9+
InChIKeyCSKVAFYIXUEYQR-NTEUORMPSA-N
XLogP2.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methylideneamino]butanoate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methylideneamino]butanoate (CID 11379452) is methyl 4-[(4-chlorophenyl)methylideneamino]butanoate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methylideneamino]butanoate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methylideneamino]butanoate is COC(=O)CCC/N=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methylideneamino]butanoate?
The InChIKey is CSKVAFYIXUEYQR-NTEUORMPSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-16-12(15)3-2-8-14-9-10-4-6-11(13)7-5-10/h4-7,9H,2-3,8H2,1H3/b14-9+.
What are the key properties of methyl 4-[(4-chlorophenyl)methylideneamino]butanoate?
methyl 4-[(4-chlorophenyl)methylideneamino]butanoate has a molecular weight of 239.70 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methylideneamino]butanoate is sourced from PubChem (CID 11379452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).