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

C9H9ClN2O2 — CID 169478728

IUPACmethyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N)c(Cl)n1
InChIInChI=1S/C9H9ClN2O2/c1-14-8(13)5-3-6-2-4-7(11)9(10)12-6/h2-5H,11H2,1H3
InChIKeyNFNSHHUSQNLTHN-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.50
Rot. Bonds2

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

methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate (PubChem CID 169478728) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate
PubChem CID169478728
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Namemethyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N)c(Cl)n1
InChIInChI=1S/C9H9ClN2O2/c1-14-8(13)5-3-6-2-4-7(11)9(10)12-6/h2-5H,11H2,1H3
InChIKeyNFNSHHUSQNLTHN-UHFFFAOYSA-N
XLogP1.50
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.50
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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Related Compounds

methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate
CID 66524534
methyl (E)-3-(6-methoxy-2-pyridinyl)prop-2-enoate
CID 68843294
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl 3-(6-acetyl-2-pyridinyl)prop-2-enoate
CID 169479066
methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
CID 169478827
methyl 3-(6-chloro-2-methoxypyrimidin-4-yl)prop-2-enoate
CID 131733909
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate
CID 169478643
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate?
The IUPAC name of methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate (CID 169478728) is methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate is COC(=O)C=Cc1ccc(N)c(Cl)n1.
What is the InChIKey of methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate?
The InChIKey is NFNSHHUSQNLTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-14-8(13)5-3-6-2-4-7(11)9(10)12-6/h2-5H,11H2,1H3.
What are the key properties of methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate?
methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate has a molecular weight of 212.64 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 169478728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).