(Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide

C14H16ClN3O3 — CID 135541652

IUPAC(Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C=N\c1cc(C)cc(C)n1)C(=O)NC(=O)CCl
InChIInChI=1S/C14H16ClN3O3/c1-8-4-9(2)17-12(5-8)16-7-11(10(3)19)14(21)18-13(20)6-15/h4-5,7,19H,6H2,1-3H3,(H,18,20,21)/b11-10-,16-7+
InChIKeyGIZKXTPFMBITNC-OITKXYCYSA-N
MW309.75 g/mol
LogP2.11
Rot. Bonds4

About (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide

(Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide (PubChem CID 135541652) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide
PubChem CID135541652
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name(Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C=N\c1cc(C)cc(C)n1)C(=O)NC(=O)CCl
InChIInChI=1S/C14H16ClN3O3/c1-8-4-9(2)17-12(5-8)16-7-11(10(3)19)14(21)18-13(20)6-15/h4-5,7,19H,6H2,1-3H3,(H,18,20,21)/b11-10-,16-7+
InChIKeyGIZKXTPFMBITNC-OITKXYCYSA-N
XLogP2.11
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide (CID 135541652) is (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide is C/C(O)=C(\C=N\c1cc(C)cc(C)n1)C(=O)NC(=O)CCl.
What is the InChIKey of (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide?
The InChIKey is GIZKXTPFMBITNC-OITKXYCYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-8-4-9(2)17-12(5-8)16-7-11(10(3)19)14(21)18-13(20)6-15/h4-5,7,19H,6H2,1-3H3,(H,18,20,21)/b11-10-,16-7+.
What are the key properties of (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide?
(Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide has a molecular weight of 309.75 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide is sourced from PubChem (CID 135541652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).