methyl 2-[(4-chlorophenyl)methylideneamino]propanoate

C11H12ClNO2 — CID 11172159

IUPACmethyl 2-[(4-chlorophenyl)methylideneamino]propanoate
SMILESCOC(=O)C(C)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2/c1-8(11(14)15-2)13-7-9-3-5-10(12)6-4-9/h3-8H,1-2H3/b13-7+
InChIKeyJFPSYQWUAXPYHH-NTUHNPAUSA-N
MW225.68 g/mol
LogP2.32
Rot. Bonds3

About methyl 2-[(4-chlorophenyl)methylideneamino]propanoate

methyl 2-[(4-chlorophenyl)methylideneamino]propanoate (PubChem CID 11172159) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methylideneamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methylideneamino]propanoate
PubChem CID11172159
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Namemethyl 2-[(4-chlorophenyl)methylideneamino]propanoate
SMILESCOC(=O)C(C)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2/c1-8(11(14)15-2)13-7-9-3-5-10(12)6-4-9/h3-8H,1-2H3/b13-7+
InChIKeyJFPSYQWUAXPYHH-NTUHNPAUSA-N
XLogP2.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.32
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

methyl 2-{[(E)-phenylmethylidene]amino}propanoate
CID 583372
Methyl [(phenylmethylidene)amino]acetate
CID 4169153
(E)-tert-Butyl 4-chlorobenzylidenecarbamate
CID 11160790
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoate
CID 127035155
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate
CID 127036237
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate
CID 127036368
potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]acetate
CID 127037047
(+/-)-N-(Benzylidene)alanine Ethyl Ester
CID 4169259
tert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]propanoate
CID 10956502
tert-Butyl 2-((4-chlorobenzylidene)amino)propanoate
CID 10989252
Methyl 2-[(4-chlorophenyl)methylideneamino]acetate
CID 11020193

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methylideneamino]propanoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methylideneamino]propanoate (CID 11172159) is methyl 2-[(4-chlorophenyl)methylideneamino]propanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methylideneamino]propanoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methylideneamino]propanoate is COC(=O)C(C)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methylideneamino]propanoate?
The InChIKey is JFPSYQWUAXPYHH-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-8(11(14)15-2)13-7-9-3-5-10(12)6-4-9/h3-8H,1-2H3/b13-7+.
What are the key properties of methyl 2-[(4-chlorophenyl)methylideneamino]propanoate?
methyl 2-[(4-chlorophenyl)methylideneamino]propanoate has a molecular weight of 225.68 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methylideneamino]propanoate is sourced from PubChem (CID 11172159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).