ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate

C11H11ClN2O2 — CID 170470880

IUPACethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1nc(Cl)ccc1N
InChIInChI=1S/C11H11ClN2O2/c1-2-16-11(15)5-3-4-9-8(13)6-7-10(12)14-9/h6-7H,2,5,13H2,1H3
InChIKeyLQXXEERWOUDHAZ-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.62
Rot. Bonds2

About ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate

ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate (PubChem CID 170470880) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate
PubChem CID170470880
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Nameethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1nc(Cl)ccc1N
InChIInChI=1S/C11H11ClN2O2/c1-2-16-11(15)5-3-4-9-8(13)6-7-10(12)14-9/h6-7H,2,5,13H2,1H3
InChIKeyLQXXEERWOUDHAZ-UHFFFAOYSA-N
XLogP1.62
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol
CID 169484748
ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate
CID 170470964
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate
CID 170470904
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-thiophen-2-ylbut-3-ynoate
CID 170470618
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate (CID 170470880) is ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate is CCOC(=O)CC#Cc1nc(Cl)ccc1N.
What is the InChIKey of ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate?
The InChIKey is LQXXEERWOUDHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-2-16-11(15)5-3-4-9-8(13)6-7-10(12)14-9/h6-7H,2,5,13H2,1H3.
What are the key properties of ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate?
ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate has a molecular weight of 238.67 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170470880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).