ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate

C8H10ClNO2 — CID 139317874

IUPACethyl 6-chloro-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Cl)N=CCC1
InChIInChI=1S/C8H10ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h5H,2-4H2,1H3
InChIKeyCRHZAWIRXMQEJO-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.86
Rot. Bonds2

About ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate

ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate (PubChem CID 139317874) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3,4-dihydropyridine-5-carboxylate
PubChem CID139317874
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Nameethyl 6-chloro-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Cl)N=CCC1
InChIInChI=1S/C8H10ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h5H,2-4H2,1H3
InChIKeyCRHZAWIRXMQEJO-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate (CID 139317874) is ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(Cl)N=CCC1.
What is the InChIKey of ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate?
The InChIKey is CRHZAWIRXMQEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h5H,2-4H2,1H3.
What are the key properties of ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate?
ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate has a molecular weight of 187.63 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 139317874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).