methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate

C12H13NO6 — CID 163765172

IUPACmethyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate
SMILESCOC(=O)/C(=C\c1ccccc1N)C(=O)C(O)(O)O
InChIInChI=1S/C12H13NO6/c1-19-11(15)8(10(14)12(16,17)18)6-7-4-2-3-5-9(7)13/h2-6,16-18H,13H2,1H3/b8-6-
InChIKeyMBQIYSOYGWMRJJ-VURMDHGXSA-N
MW267.24 g/mol
LogP-0.98
Rot. Bonds4

About methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate

methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate (PubChem CID 163765172) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate
PubChem CID163765172
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namemethyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate
SMILESCOC(=O)/C(=C\c1ccccc1N)C(=O)C(O)(O)O
InChIInChI=1S/C12H13NO6/c1-19-11(15)8(10(14)12(16,17)18)6-7-4-2-3-5-9(7)13/h2-6,16-18H,13H2,1H3/b8-6-
InChIKeyMBQIYSOYGWMRJJ-VURMDHGXSA-N
XLogP-0.98
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate
CID 10852277
2-[(Z)-2-methoxy-2-phenylethenyl]aniline
CID 70402722
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate
CID 102157207
ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate
CID 163683237
4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 126051813
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate?
The IUPAC name of methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate (CID 163765172) is methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate is COC(=O)/C(=C\c1ccccc1N)C(=O)C(O)(O)O.
What is the InChIKey of methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate?
The InChIKey is MBQIYSOYGWMRJJ-VURMDHGXSA-N. The full InChI is InChI=1S/C12H13NO6/c1-19-11(15)8(10(14)12(16,17)18)6-7-4-2-3-5-9(7)13/h2-6,16-18H,13H2,1H3/b8-6-.
What are the key properties of methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate?
methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate has a molecular weight of 267.24 g/mol, XLogP of -0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate is sourced from PubChem (CID 163765172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).