methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate

C12H11Cl2NO4 — CID 155255153

IUPACmethyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO4/c1-6(12(17)18-3)11(19-7(2)16)10-9(14)4-8(13)5-15-10/h4-5,11H,1H2,2-3H3
InChIKeyJIGSECBCGBPUQC-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.72
Rot. Bonds4

About methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate

methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate (PubChem CID 155255153) has the molecular formula C12H11Cl2NO4 and a molecular weight of 304.13 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate
PubChem CID155255153
Molecular FormulaC12H11Cl2NO4
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Namemethyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO4/c1-6(12(17)18-3)11(19-7(2)16)10-9(14)4-8(13)5-15-10/h4-5,11H,1H2,2-3H3
InChIKeyJIGSECBCGBPUQC-UHFFFAOYSA-N
XLogP2.72
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate (CID 155255153) is methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1ncc(Cl)cc1Cl.
What is the InChIKey of methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate?
The InChIKey is JIGSECBCGBPUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO4/c1-6(12(17)18-3)11(19-7(2)16)10-9(14)4-8(13)5-15-10/h4-5,11H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate?
methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate has a molecular weight of 304.13 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate is sourced from PubChem (CID 155255153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).