ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate

C13H17ClN2O2 — CID 72537730

IUPACethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)c1cnc(Cl)c(C)c1
InChIInChI=1S/C13H17ClN2O2/c1-5-18-13(17)11(8-16(3)4)10-6-9(2)12(14)15-7-10/h6-8H,5H2,1-4H3
InChIKeyDNHMJLPDQYEWCQ-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.51
Rot. Bonds4

About ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate

ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 72537730) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate
PubChem CID72537730
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Nameethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)c1cnc(Cl)c(C)c1
InChIInChI=1S/C13H17ClN2O2/c1-5-18-13(17)11(8-16(3)4)10-6-9(2)12(14)15-7-10/h6-8H,5H2,1-4H3
InChIKeyDNHMJLPDQYEWCQ-UHFFFAOYSA-N
XLogP2.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.51
H-Bond Donors ≤ 50
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 ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate (CID 72537730) is ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)C(=CN(C)C)c1cnc(Cl)c(C)c1.
What is the InChIKey of ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is DNHMJLPDQYEWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-5-18-13(17)11(8-16(3)4)10-6-9(2)12(14)15-7-10/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate?
ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 268.74 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 72537730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).