ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate

C11H13ClN2O2 — CID 170797194

IUPACethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(N)ccnc1Cl
InChIInChI=1S/C11H13ClN2O2/c1-2-16-10(15)5-3-4-8-9(13)6-7-14-11(8)12/h3-4,6-7H,2,5H2,1H3,(H2,13,14)
InChIKeyQDHJNNWMFCLQQG-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.28
Rot. Bonds4

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

ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate (PubChem CID 170797194) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate
PubChem CID170797194
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Nameethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(N)ccnc1Cl
InChIInChI=1S/C11H13ClN2O2/c1-2-16-10(15)5-3-4-8-9(13)6-7-14-11(8)12/h3-4,6-7H,2,5H2,1H3,(H2,13,14)
InChIKeyQDHJNNWMFCLQQG-UHFFFAOYSA-N
XLogP2.28
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol
CID 169454250
ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate
CID 170796183
ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate
CID 170796171
ethyl 4-isoquinolin-1-ylbut-3-enoate
CID 170796327
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863
ethyl 4-(3-amino-6-methyl-2-pyridinyl)but-3-enoate
CID 170795786
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
ethyl 4-(6-amino-2-pyridinyl)but-3-enoate
CID 170795572
tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate
CID 171497583
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate?
The IUPAC name of ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate (CID 170797194) is ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate is CCOC(=O)CC=Cc1c(N)ccnc1Cl.
What is the InChIKey of ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate?
The InChIKey is QDHJNNWMFCLQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-2-16-10(15)5-3-4-8-9(13)6-7-14-11(8)12/h3-4,6-7H,2,5H2,1H3,(H2,13,14).
What are the key properties of ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate?
ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate is sourced from PubChem (CID 170797194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).