methyl 2-chloro-1,2-dihydropyridine-5-carboxylate

C7H8ClNO2 — CID 138482360

IUPACmethyl 2-chloro-1,2-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CNC(Cl)C=C1
InChIInChI=1S/C7H8ClNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4,6,9H,1H3
InChIKeySRCRVFPYOWTZQF-UHFFFAOYSA-N
MW173.60 g/mol
LogP0.77
Rot. Bonds1

About methyl 2-chloro-1,2-dihydropyridine-5-carboxylate

methyl 2-chloro-1,2-dihydropyridine-5-carboxylate (PubChem CID 138482360) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is methyl 2-chloro-1,2-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-1,2-dihydropyridine-5-carboxylate
PubChem CID138482360
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Namemethyl 2-chloro-1,2-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CNC(Cl)C=C1
InChIInChI=1S/C7H8ClNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4,6,9H,1H3
InChIKeySRCRVFPYOWTZQF-UHFFFAOYSA-N
XLogP0.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 50.77
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

methyl 3-(hydroxymethyl)cyclopenta-1,4-diene-1-carboxylate
CID 130129749
methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 58566474
dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
CID 89335512
dimethyl 2-hydroxy-1H-pyridine-2,5-dicarboxylate
CID 70373888
methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate
CID 178185868
methyl 3-formyl-5-methylcyclohepta-1,3,6-triene-1-carboxylate
CID 123984218
methyl 2-chloro-1H-pyridazine-4-carboxylate
CID 137404720
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395996
methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 91354029
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-1,2-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 2-chloro-1,2-dihydropyridine-5-carboxylate (CID 138482360) is methyl 2-chloro-1,2-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-1,2-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 2-chloro-1,2-dihydropyridine-5-carboxylate is COC(=O)C1=CNC(Cl)C=C1.
What is the InChIKey of methyl 2-chloro-1,2-dihydropyridine-5-carboxylate?
The InChIKey is SRCRVFPYOWTZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4,6,9H,1H3.
What are the key properties of methyl 2-chloro-1,2-dihydropyridine-5-carboxylate?
methyl 2-chloro-1,2-dihydropyridine-5-carboxylate has a molecular weight of 173.60 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-1,2-dihydropyridine-5-carboxylate is sourced from PubChem (CID 138482360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).