methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate

C13H14ClNO2 — CID 14104544

IUPACmethyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate
SMILESC=CCC(/N=C/c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H14ClNO2/c1-3-4-12(13(16)17-2)15-9-10-5-7-11(14)8-6-10/h3,5-9,12H,1,4H2,2H3/b15-9+
InChIKeyNLKJNULQQDKMHZ-OQLLNIDSSA-N
MW251.71 g/mol
LogP2.88
Rot. Bonds5

About methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate

methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate (PubChem CID 14104544) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate
PubChem CID14104544
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Namemethyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate
SMILESC=CCC(/N=C/c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H14ClNO2/c1-3-4-12(13(16)17-2)15-9-10-5-7-11(14)8-6-10/h3,5-9,12H,1,4H2,2H3/b15-9+
InChIKeyNLKJNULQQDKMHZ-OQLLNIDSSA-N
XLogP2.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-{[(E)-phenylmethylidene]amino}propanoate
CID 583372
(E)-tert-Butyl 4-chlorobenzylidenecarbamate
CID 11160790
methyl (Z)-12-[(4-chlorophenyl)methylideneamino]octadec-9-enoate
CID 118714911
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoate
CID 127035155
dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate
CID 127036178
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
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192
Methyl 2-{[(4-chlorophenyl)methylene]amino}-3-phenylpropanoate
CID 2768800
tert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]propanoate
CID 10956502

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate (CID 14104544) is methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate is C=CCC(/N=C/c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate?
The InChIKey is NLKJNULQQDKMHZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-4-12(13(16)17-2)15-9-10-5-7-11(14)8-6-10/h3,5-9,12H,1,4H2,2H3/b15-9+.
What are the key properties of methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate?
methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate has a molecular weight of 251.71 g/mol, XLogP of 2.88, 5 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]pent-4-enoate is sourced from PubChem (CID 14104544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).