methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate

C9H7Cl2NO2 — CID 169479779

IUPACmethyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccnc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2NO2/c1-14-7(13)3-2-6-4-5-12-9(11)8(6)10/h2-5H,1H3
InChIKeySSEXOCBSCXICJE-UHFFFAOYSA-N
MW232.07 g/mol
LogP2.57
Rot. Bonds2

About methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate

methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate (PubChem CID 169479779) has the molecular formula C9H7Cl2NO2 and a molecular weight of 232.07 g/mol. Its IUPAC name is methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate
PubChem CID169479779
Molecular FormulaC9H7Cl2NO2
Molecular Weight232.07 g/mol
Exact Mass230.99
IUPAC Namemethyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccnc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2NO2/c1-14-7(13)3-2-6-4-5-12-9(11)8(6)10/h2-5H,1H3
InChIKeySSEXOCBSCXICJE-UHFFFAOYSA-N
XLogP2.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl 3-(2-chloro-4-methylpyrimidin-5-yl)prop-2-enoate
CID 169478723
methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate
CID 143321086
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
CID 169478827
methyl 3-(5-chloro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479054
methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate
CID 112618007
methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169479536
methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate
CID 169479763
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate?
The IUPAC name of methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate (CID 169479779) is methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate is COC(=O)C=Cc1ccnc(Cl)c1Cl.
What is the InChIKey of methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate?
The InChIKey is SSEXOCBSCXICJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO2/c1-14-7(13)3-2-6-4-5-12-9(11)8(6)10/h2-5H,1H3.
What are the key properties of methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate?
methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate has a molecular weight of 232.07 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate is sourced from PubChem (CID 169479779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).