methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate

C13H14ClNO4 — CID 164672577

IUPACmethyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc(C)nc1Cl
InChIInChI=1S/C13H14ClNO4/c1-7-5-6-10(12(14)15-7)11(19-9(3)16)8(2)13(17)18-4/h5-6,11H,2H2,1,3-4H3
InChIKeyVSPRUNHYIADBJV-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate

methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate (PubChem CID 164672577) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate
PubChem CID164672577
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namemethyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc(C)nc1Cl
InChIInChI=1S/C13H14ClNO4/c1-7-5-6-10(12(14)15-7)11(19-9(3)16)8(2)13(17)18-4/h5-6,11H,2H2,1,3-4H3
InChIKeyVSPRUNHYIADBJV-UHFFFAOYSA-N
XLogP2.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate (CID 164672577) is methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1ccc(C)nc1Cl.
What is the InChIKey of methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate?
The InChIKey is VSPRUNHYIADBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-7-5-6-10(12(14)15-7)11(19-9(3)16)8(2)13(17)18-4/h5-6,11H,2H2,1,3-4H3.
What are the key properties of methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate?
methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate has a molecular weight of 283.71 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate is sourced from PubChem (CID 164672577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).