ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate

C13H12ClN3O4 — CID 131969441

IUPACethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ncc(-c2nnc(CO)o2)cc1Cl
InChIInChI=1S/C13H12ClN3O4/c1-2-20-12(19)4-3-10-9(14)5-8(6-15-10)13-17-16-11(7-18)21-13/h3-6,18H,2,7H2,1H3/b4-3+
InChIKeyYWVRYAJWKWYKSB-ONEGZZNKSA-N
MW309.71 g/mol
LogP1.85
Rot. Bonds5

About ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate

ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate (PubChem CID 131969441) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate
PubChem CID131969441
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Nameethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ncc(-c2nnc(CO)o2)cc1Cl
InChIInChI=1S/C13H12ClN3O4/c1-2-20-12(19)4-3-10-9(14)5-8(6-15-10)13-17-16-11(7-18)21-13/h3-6,18H,2,7H2,1H3/b4-3+
InChIKeyYWVRYAJWKWYKSB-ONEGZZNKSA-N
XLogP1.85
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate (CID 131969441) is ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ncc(-c2nnc(CO)o2)cc1Cl.
What is the InChIKey of ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate?
The InChIKey is YWVRYAJWKWYKSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-2-20-12(19)4-3-10-9(14)5-8(6-15-10)13-17-16-11(7-18)21-13/h3-6,18H,2,7H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate?
ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate has a molecular weight of 309.71 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 131969441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).