2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid

C16H13NO3 — CID 151168806

IUPAC2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid
SMILES[H]/N=C(/C(C(=O)O)=C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO3/c17-14(11-7-3-1-4-8-11)13(16(19)20)15(18)12-9-5-2-6-10-12/h1-10,17-18H,(H,19,20)/b15-13?,17-14+
InChIKeyIPDFBERVDUVRBX-AJLDBXTBSA-N
MW267.28 g/mol
LogP3.11
Rot. Bonds4

About 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid

2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid (PubChem CID 151168806) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid
PubChem CID151168806
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid
SMILES[H]/N=C(/C(C(=O)O)=C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO3/c17-14(11-7-3-1-4-8-11)13(16(19)20)15(18)12-9-5-2-6-10-12/h1-10,17-18H,(H,19,20)/b15-13?,17-14+
InChIKeyIPDFBERVDUVRBX-AJLDBXTBSA-N
XLogP3.11
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.11
H-Bond Donors ≤ 53
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

2-imino-2-phenylacetamide
CID 18431878
2,3-dihydroxy-3-phenylprop-2-enoic acid
CID 66595634
(E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid
CID 178137992
3-imino-2,3-diphenylprop-1-en-1-one
CID 11447363
(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one
CID 135700385
(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one
CID 135400356
3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
CID 154405896
(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one
CID 137315591
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
(2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid
CID 143383401

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid?
The IUPAC name of 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid (CID 151168806) is 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid is [H]/N=C(/C(C(=O)O)=C(O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid?
The InChIKey is IPDFBERVDUVRBX-AJLDBXTBSA-N. The full InChI is InChI=1S/C16H13NO3/c17-14(11-7-3-1-4-8-11)13(16(19)20)15(18)12-9-5-2-6-10-12/h1-10,17-18H,(H,19,20)/b15-13?,17-14+.
What are the key properties of 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid?
2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid is sourced from PubChem (CID 151168806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).