methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate

C7H7Cl2NO2 — CID 22008856

IUPACmethyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate
SMILESCOC(=O)C1=C(Cl)C=CC(Cl)N1
InChIInChI=1S/C7H7Cl2NO2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3,5,10H,1H3
InChIKeyALRLPGSMVWGBJB-UHFFFAOYSA-N
MW208.04 g/mol
LogP1.33
Rot. Bonds1

About methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate

methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate (PubChem CID 22008856) has the molecular formula C7H7Cl2NO2 and a molecular weight of 208.04 g/mol. Its IUPAC name is methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate
PubChem CID22008856
Molecular FormulaC7H7Cl2NO2
Molecular Weight208.04 g/mol
Exact Mass206.99
IUPAC Namemethyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate
SMILESCOC(=O)C1=C(Cl)C=CC(Cl)N1
InChIInChI=1S/C7H7Cl2NO2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3,5,10H,1H3
InChIKeyALRLPGSMVWGBJB-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate?
The IUPAC name of methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate (CID 22008856) is methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate.
What is the SMILES notation for methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate?
The canonical SMILES for methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate is COC(=O)C1=C(Cl)C=CC(Cl)N1.
What is the InChIKey of methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate?
The InChIKey is ALRLPGSMVWGBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3,5,10H,1H3.
What are the key properties of methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate?
methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate has a molecular weight of 208.04 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichloro-1,2-dihydropyridine-6-carboxylate is sourced from PubChem (CID 22008856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).