ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate

C8H10ClNO2 — CID 89185977

IUPACethyl 2-chloro-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(Cl)N=C1
InChIInChI=1S/C8H10ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3,5,7H,2,4H2,1H3
InChIKeyKRAZNMLSQXVIKO-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.52
Rot. Bonds2

About ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate

ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate (PubChem CID 89185977) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-2,3-dihydropyridine-5-carboxylate
PubChem CID89185977
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Nameethyl 2-chloro-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(Cl)N=C1
InChIInChI=1S/C8H10ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3,5,7H,2,4H2,1H3
InChIKeyKRAZNMLSQXVIKO-UHFFFAOYSA-N
XLogP1.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.52
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate (CID 89185977) is ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate is CCOC(=O)C1=CCC(Cl)N=C1.
What is the InChIKey of ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate?
The InChIKey is KRAZNMLSQXVIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3,5,7H,2,4H2,1H3.
What are the key properties of ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate?
ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate has a molecular weight of 187.63 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 89185977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).