methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate

C11H12ClNO3 — CID 11572275

IUPACmethyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc(C)cnc1Cl
InChIInChI=1S/C11H12ClNO3/c1-6-4-8(10(12)13-5-6)9(14)7(2)11(15)16-3/h4-5,9,14H,2H2,1,3H3
InChIKeySYSCRZZWOWDOCR-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.81
Rot. Bonds3

About methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate

methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate (PubChem CID 11572275) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate
PubChem CID11572275
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Namemethyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc(C)cnc1Cl
InChIInChI=1S/C11H12ClNO3/c1-6-4-8(10(12)13-5-6)9(14)7(2)11(15)16-3/h4-5,9,14H,2H2,1,3H3
InChIKeySYSCRZZWOWDOCR-UHFFFAOYSA-N
XLogP1.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate (CID 11572275) is methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cc(C)cnc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is SYSCRZZWOWDOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-6-4-8(10(12)13-5-6)9(14)7(2)11(15)16-3/h4-5,9,14H,2H2,1,3H3.
What are the key properties of methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate?
methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 241.67 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 11572275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).