ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate

C16H17Cl3N4O4 — CID 167658682

IUPACethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc(Cl)c1N.CCOC(=O)c1ccnc(Cl)c1N
InChIInChI=1S/C8H8Cl2N2O2.C8H9ClN2O2/c1-2-14-8(13)4-3-5(9)12-7(10)6(4)11;1-2-13-8(12)5-3-4-11-7(9)6(5)10/h3H,2,11H2,1H3;3-4H,2,10H2,1H3
InChIKeyRQEJIRVMJUQMJN-UHFFFAOYSA-N
MW435.70 g/mol
LogP3.64
Rot. Bonds4

About ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate

ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate (PubChem CID 167658682) has the molecular formula C16H17Cl3N4O4 and a molecular weight of 435.70 g/mol. Its IUPAC name is ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate
PubChem CID167658682
Molecular FormulaC16H17Cl3N4O4
Molecular Weight435.70 g/mol
Exact Mass434.03
IUPAC Nameethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc(Cl)c1N.CCOC(=O)c1ccnc(Cl)c1N
InChIInChI=1S/C8H8Cl2N2O2.C8H9ClN2O2/c1-2-14-8(13)4-3-5(9)12-7(10)6(4)11;1-2-13-8(12)5-3-4-11-7(9)6(5)10/h3H,2,11H2,1H3;3-4H,2,10H2,1H3
InChIKeyRQEJIRVMJUQMJN-UHFFFAOYSA-N
XLogP3.64
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.70
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
ethyl 2,6-dichloro-3-hydroxypyridine-4-carboxylate
CID 122705836
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
ethyl 3-amino-2-chloro-6-(difluoromethyl)pyridine-4-carboxylate
CID 134671239
ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
CID 46317836
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate
CID 121412014
ethyl 3-amino-2-(2-chloro-5-fluoroanilino)pyridine-4-carboxylate
CID 107531011
ethyl 3-amino-2-(2,2-difluoroethoxy)pyridine-4-carboxylate
CID 82006675
ethyl 2-chloro-7-fluoroquinoline-4-carboxylate
CID 170330637
ethyl 2-chloro-7-methylquinoline-4-carboxylate
CID 143772126
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate (CID 167658682) is ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate is CCOC(=O)c1cc(Cl)nc(Cl)c1N.CCOC(=O)c1ccnc(Cl)c1N.
What is the InChIKey of ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate?
The InChIKey is RQEJIRVMJUQMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2.C8H9ClN2O2/c1-2-14-8(13)4-3-5(9)12-7(10)6(4)11;1-2-13-8(12)5-3-4-11-7(9)6(5)10/h3H,2,11H2,1H3;3-4H,2,10H2,1H3.
What are the key properties of ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate?
ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate has a molecular weight of 435.70 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 167658682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).