5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid

C12H11N3O3 — CID 135236730

IUPAC5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid
SMILESCC(=O)Nc1ccc(N/C=C/C#N)c(C(=O)O)c1
InChIInChI=1S/C12H11N3O3/c1-8(16)15-9-3-4-11(14-6-2-5-13)10(7-9)12(17)18/h2-4,6-7,14H,1H3,(H,15,16)(H,17,18)/b6-2+
InChIKeyIXSUWAIVRIKXFI-QHHAFSJGSA-N
MW245.24 g/mol
LogP1.79
Rot. Bonds4

About 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid

5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid (PubChem CID 135236730) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid
PubChem CID135236730
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid
SMILESCC(=O)Nc1ccc(N/C=C/C#N)c(C(=O)O)c1
InChIInChI=1S/C12H11N3O3/c1-8(16)15-9-3-4-11(14-6-2-5-13)10(7-9)12(17)18/h2-4,6-7,14H,1H3,(H,15,16)(H,17,18)/b6-2+
InChIKeyIXSUWAIVRIKXFI-QHHAFSJGSA-N
XLogP1.79
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899
5-acetamido-2-(but-3-ynoylamino)benzoic acid
CID 114028463
5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
CID 62638607
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962
N-[3-(2-cyanoethenyl)phenyl]acetamide
CID 169483845
5-acetamido-2-(ethylsulfamoylamino)benzoic acid
CID 114805338
4-acetamido-2-hydrazinylbenzoic acid
CID 163448849
5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
CID 62836110
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
CID 63957483
5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
CID 20813442

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid?
The IUPAC name of 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid (CID 135236730) is 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid.
What is the SMILES notation for 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid?
The canonical SMILES for 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid is CC(=O)Nc1ccc(N/C=C/C#N)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid?
The InChIKey is IXSUWAIVRIKXFI-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8(16)15-9-3-4-11(14-6-2-5-13)10(7-9)12(17)18/h2-4,6-7,14H,1H3,(H,15,16)(H,17,18)/b6-2+.
What are the key properties of 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid?
5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid is sourced from PubChem (CID 135236730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).