(E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid

C10H7N3O2 — CID 88574700

IUPAC(E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid
SMILES[H]/N=C(\C=C\C(=O)O)c1cccnc1C#N
InChIInChI=1S/C10H7N3O2/c11-6-9-7(2-1-5-13-9)8(12)3-4-10(14)15/h1-5,12H,(H,14,15)/b4-3+,12-8+
InChIKeyYLVYMFZEFHNGNB-ALUKSYHCSA-N
MW201.19 g/mol
LogP0.96
Rot. Bonds3

About (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid

(E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid (PubChem CID 88574700) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid
PubChem CID88574700
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Name(E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid
SMILES[H]/N=C(\C=C\C(=O)O)c1cccnc1C#N
InChIInChI=1S/C10H7N3O2/c11-6-9-7(2-1-5-13-9)8(12)3-4-10(14)15/h1-5,12H,(H,14,15)/b4-3+,12-8+
InChIKeyYLVYMFZEFHNGNB-ALUKSYHCSA-N
XLogP0.96
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid?
The IUPAC name of (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid (CID 88574700) is (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid is [H]/N=C(\C=C\C(=O)O)c1cccnc1C#N.
What is the InChIKey of (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid?
The InChIKey is YLVYMFZEFHNGNB-ALUKSYHCSA-N. The full InChI is InChI=1S/C10H7N3O2/c11-6-9-7(2-1-5-13-9)8(12)3-4-10(14)15/h1-5,12H,(H,14,15)/b4-3+,12-8+.
What are the key properties of (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid?
(E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid has a molecular weight of 201.19 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-cyano-3-pyridinyl)-4-iminobut-2-enoic acid is sourced from PubChem (CID 88574700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).