ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate

C8H10ClNO2 — CID 163916934

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

About ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate

ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate (PubChem CID 163916934) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1,2-dihydropyridine-5-carboxylate
PubChem CID163916934
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Nameethyl 6-chloro-1,2-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Cl)NCC=C1
InChIInChI=1S/C8H10ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-4,10H,2,5H2,1H3
InChIKeyQXBPPFRVOMMOGM-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': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl (1Z,3Z,5Z,7Z)-2-aminocycloocta-1,3,5,7-tetraene-1-carboxylate
CID 143685503
diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate
CID 66809538
ethyl 3-amino-2-chloro-6-methyl-1,2-dihydropyridine-4-carboxylate
CID 177020997
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride
CID 136711764
ethyl 3-amino-2-chloro-5-methylbenzoate
CID 131383830
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 5H-pyrrolizine-1-carboxylate
CID 13273517

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate (CID 163916934) is ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(Cl)NCC=C1.
What is the InChIKey of ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate?
The InChIKey is QXBPPFRVOMMOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-4,10H,2,5H2,1H3.
What are the key properties of ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate?
ethyl 6-chloro-1,2-dihydropyridine-5-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 6-chloro-1,2-dihydropyridine-5-carboxylate is sourced from PubChem (CID 163916934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).