4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid

C16H11N3O3 — CID 801802

IUPAC4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccncc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11N3O3/c17-10-13(9-11-5-7-18-8-6-11)15(20)19-14-3-1-12(2-4-14)16(21)22/h1-9H,(H,19,20)(H,21,22)/b13-9+
InChIKeyDAPOYJIFWKNPKP-UKTHLTGXSA-N
MW293.28 g/mol
LogP2.33
Rot. Bonds4

About 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid

4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid (PubChem CID 801802) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid
PubChem CID801802
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccncc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11N3O3/c17-10-13(9-11-5-7-18-8-6-11)15(20)19-14-3-1-12(2-4-14)16(21)22/h1-9H,(H,19,20)(H,21,22)/b13-9+
InChIKeyDAPOYJIFWKNPKP-UKTHLTGXSA-N
XLogP2.33
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid (CID 801802) is 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccncc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid?
The InChIKey is DAPOYJIFWKNPKP-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-10-13(9-11-5-7-18-8-6-11)15(20)19-14-3-1-12(2-4-14)16(21)22/h1-9H,(H,19,20)(H,21,22)/b13-9+.
What are the key properties of 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid has a molecular weight of 293.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 801802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).