(E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride

C11H13ClN4O — CID 172940071

IUPAC(E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride
SMILESC/C=C(NC(C)=O)\C(Cl)=N/Nc1cccnc1
InChIInChI=1S/C11H13ClN4O/c1-3-10(14-8(2)17)11(12)16-15-9-5-4-6-13-7-9/h3-7,15H,1-2H3,(H,14,17)/b10-3+,16-11+
InChIKeyUYPJHXREICPLCM-GYJGZMSZSA-N
MW252.71 g/mol
LogP2.09
Rot. Bonds4

About (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride

(E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride (PubChem CID 172940071) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride.

Molecular Properties

Compound Name(E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride
PubChem CID172940071
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name(E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride
SMILESC/C=C(NC(C)=O)\C(Cl)=N/Nc1cccnc1
InChIInChI=1S/C11H13ClN4O/c1-3-10(14-8(2)17)11(12)16-15-9-5-4-6-13-7-9/h3-7,15H,1-2H3,(H,14,17)/b10-3+,16-11+
InChIKeyUYPJHXREICPLCM-GYJGZMSZSA-N
XLogP2.09
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride?
The IUPAC name of (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride (CID 172940071) is (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride.
What is the SMILES notation for (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride?
The canonical SMILES for (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride is C/C=C(NC(C)=O)\C(Cl)=N/Nc1cccnc1.
What is the InChIKey of (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride?
The InChIKey is UYPJHXREICPLCM-GYJGZMSZSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-3-10(14-8(2)17)11(12)16-15-9-5-4-6-13-7-9/h3-7,15H,1-2H3,(H,14,17)/b10-3+,16-11+.
What are the key properties of (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride?
(E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride has a molecular weight of 252.71 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1E)-2-acetamido-N-pyridin-3-ylbut-2-enehydrazonoyl chloride is sourced from PubChem (CID 172940071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).