(E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid

C9H8N2O3 — CID 697042

IUPAC(E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccnc1
InChIInChI=1S/C9H8N2O3/c12-8(3-4-9(13)14)11-7-2-1-5-10-6-7/h1-6H,(H,11,12)(H,13,14)/b4-3+
InChIKeyDVKSJLWFAOFXDM-ONEGZZNKSA-N
MW192.17 g/mol
LogP0.66
Rot. Bonds3

About (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid

(E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid (PubChem CID 697042) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid
PubChem CID697042
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name(E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccnc1
InChIInChI=1S/C9H8N2O3/c12-8(3-4-9(13)14)11-7-2-1-5-10-6-7/h1-6H,(H,11,12)(H,13,14)/b4-3+
InChIKeyDVKSJLWFAOFXDM-ONEGZZNKSA-N
XLogP0.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid (CID 697042) is (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccnc1.
What is the InChIKey of (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid?
The InChIKey is DVKSJLWFAOFXDM-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-8(3-4-9(13)14)11-7-2-1-5-10-6-7/h1-6H,(H,11,12)(H,13,14)/b4-3+.
What are the key properties of (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid?
(E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid has a molecular weight of 192.17 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoic acid is sourced from PubChem (CID 697042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).