ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate

C8H10ClNO2 — CID 142832625

IUPACethyl 2-chloro-1,2-dihydropyridine-4-carboxylate
SMILESCCOC(=O)C1=CC(Cl)NC=C1
InChIInChI=1S/C8H10ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5,7,10H,2H2,1H3
InChIKeyLWNHAVSUYDGHSW-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.16
Rot. Bonds2

About ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate

ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate (PubChem CID 142832625) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-1,2-dihydropyridine-4-carboxylate
PubChem CID142832625
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Nameethyl 2-chloro-1,2-dihydropyridine-4-carboxylate
SMILESCCOC(=O)C1=CC(Cl)NC=C1
InChIInChI=1S/C8H10ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5,7,10H,2H2,1H3
InChIKeyLWNHAVSUYDGHSW-UHFFFAOYSA-N
XLogP1.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-ethyl-2-methyl-1H-pyridine-4-carboxylate
CID 66933801
ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate
CID 18707191
ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate
CID 177020997
ethyl 4-methyl-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 163462640
ethyl 3aH-indene-2-carboxylate
CID 43811245
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 62706913
ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate
CID 51579700
ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate
CID 102358042
ethyl 4-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 10262065
ethyl 2H-pyran-5-carboxylate
CID 56632692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate?
The IUPAC name of ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate (CID 142832625) is ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate is CCOC(=O)C1=CC(Cl)NC=C1.
What is the InChIKey of ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate?
The InChIKey is LWNHAVSUYDGHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5,7,10H,2H2,1H3.
What are the key properties of ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate?
ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate has a molecular weight of 187.63 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate is sourced from PubChem (CID 142832625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).