(E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid

C11H11NO3 — CID 178137992

IUPAC(E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid
SMILES[H]/N=C(C(=C\OC)/C(=O)O)\c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-7-9(11(13)14)10(12)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,13,14)/b9-7+,12-10+
InChIKeyBWYYFAJDXUIVGJ-LKJUMTHSSA-N
MW205.21 g/mol
LogP1.67
Rot. Bonds4

About (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid

(E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid (PubChem CID 178137992) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid
PubChem CID178137992
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid
SMILES[H]/N=C(C(=C\OC)/C(=O)O)\c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-7-9(11(13)14)10(12)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,13,14)/b9-7+,12-10+
InChIKeyBWYYFAJDXUIVGJ-LKJUMTHSSA-N
XLogP1.67
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
CID 154405896
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
2-imino-2-phenylacetamide
CID 18431878
2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid
CID 151168806
2-imino-2-phenyl-N-propylacetamide
CID 59888029
[(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate
CID 89150925
N-(2,5-dimethylpyrrol-1-yl)-2-imino-2-phenylacetamide
CID 176944127
[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132538322
3-imino-2,3-diphenylprop-1-en-1-one
CID 11447363
(E)-3-[4-(2-phenylprop-2-enimidoyl)phenyl]prop-2-enoic acid
CID 143173285
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
(Z)-2-benzoyl-3-ethoxyprop-2-enoic acid
CID 18689851

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid (CID 178137992) is (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid is [H]/N=C(C(=C\OC)/C(=O)O)\c1ccccc1.
What is the InChIKey of (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid?
The InChIKey is BWYYFAJDXUIVGJ-LKJUMTHSSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-7-9(11(13)14)10(12)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,13,14)/b9-7+,12-10+.
What are the key properties of (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid?
(E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 178137992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).