ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate

C9H13ClN2O2 — CID 177020997

IUPACethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate
SMILESCCOC(=O)C1=C(N)C(Cl)NC(C)=C1
InChIInChI=1S/C9H13ClN2O2/c1-3-14-9(13)6-4-5(2)12-8(10)7(6)11/h4,8,12H,3,11H2,1-2H3
InChIKeyWVKXJIHPZVJTPT-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.83
Rot. Bonds2

About ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate

ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate (PubChem CID 177020997) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate
PubChem CID177020997
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Nameethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate
SMILESCCOC(=O)C1=C(N)C(Cl)NC(C)=C1
InChIInChI=1S/C9H13ClN2O2/c1-3-14-9(13)6-4-5(2)12-8(10)7(6)11/h4,8,12H,3,11H2,1-2H3
InChIKeyWVKXJIHPZVJTPT-UHFFFAOYSA-N
XLogP0.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-cyano-2-hydroxy-6-methyl-1,2-dihydropyridine-4-carboxylate
CID 167440087
ethyl (1Z,3Z,5Z,7Z)-2-aminocycloocta-1,3,5,7-tetraene-1-carboxylate
CID 143685503
ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate
CID 163916934
ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate
CID 142832625
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
ethyl (6S)-6-chlorocyclohexene-1-carboxylate
CID 124705412
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate
CID 170658263
CID 135044135
CID 135044135
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
ethyl 4-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 10262065
ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate
CID 102358042

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate (CID 177020997) is ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate is CCOC(=O)C1=C(N)C(Cl)NC(C)=C1.
What is the InChIKey of ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate?
The InChIKey is WVKXJIHPZVJTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-14-9(13)6-4-5(2)12-8(10)7(6)11/h4,8,12H,3,11H2,1-2H3.
What are the key properties of ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate?
ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate has a molecular weight of 216.67 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate is sourced from PubChem (CID 177020997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).