3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid

C12H14N2O3 — CID 147710768

IUPAC3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid
SMILESCOc1ccc(/N=C/C(C(=O)O)=C(C)N)cc1
InChIInChI=1S/C12H14N2O3/c1-8(13)11(12(15)16)7-14-9-3-5-10(17-2)6-4-9/h3-7H,13H2,1-2H3,(H,15,16)/b11-8?,14-7+
InChIKeyTVEKRNRQCWZLCS-KVFKRCGNSA-N
MW234.25 g/mol
LogP1.71
Rot. Bonds4

About 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid

3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid (PubChem CID 147710768) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid
PubChem CID147710768
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid
SMILESCOc1ccc(/N=C/C(C(=O)O)=C(C)N)cc1
InChIInChI=1S/C12H14N2O3/c1-8(13)11(12(15)16)7-14-9-3-5-10(17-2)6-4-9/h3-7H,13H2,1-2H3,(H,15,16)/b11-8?,14-7+
InChIKeyTVEKRNRQCWZLCS-KVFKRCGNSA-N
XLogP1.71
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 135500470
2-(4-methoxyphenyl)iminoacetic acid
CID 21289850
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
2-(4-methoxyphenyl)iminoacetate
CID 22600240
ethyl N-[(Z)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoyl]carbamate
CID 135907083
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
tert-butyl 2-(4-methoxyphenyl)iminoacetate
CID 10879093
ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
CID 137211307
(E)-N-(4-methoxyphenyl)-2-methylpent-2-en-1-imine
CID 14465614
ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
CID 171853934
thiophen-2-yl 2-(4-methoxyphenyl)iminoacetate
CID 175095039
1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135538266

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid?
The IUPAC name of 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid (CID 147710768) is 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid.
What is the SMILES notation for 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid?
The canonical SMILES for 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid is COc1ccc(/N=C/C(C(=O)O)=C(C)N)cc1.
What is the InChIKey of 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid?
The InChIKey is TVEKRNRQCWZLCS-KVFKRCGNSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(13)11(12(15)16)7-14-9-3-5-10(17-2)6-4-9/h3-7H,13H2,1-2H3,(H,15,16)/b11-8?,14-7+.
What are the key properties of 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid?
3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid is sourced from PubChem (CID 147710768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).