methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate

C9H8ClNO3 — CID 101406064

IUPACmethyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(C=O)cc1C
InChIInChI=1S/C9H8ClNO3/c1-5-3-6(4-12)8(10)11-7(5)9(13)14-2/h3-4H,1-2H3
InChIKeyDXNMRKZIFUNNCQ-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.64
Rot. Bonds2

About methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate

methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate (PubChem CID 101406064) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate
PubChem CID101406064
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Namemethyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(C=O)cc1C
InChIInChI=1S/C9H8ClNO3/c1-5-3-6(4-12)8(10)11-7(5)9(13)14-2/h3-4H,1-2H3
InChIKeyDXNMRKZIFUNNCQ-UHFFFAOYSA-N
XLogP1.64
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate (CID 101406064) is methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate is COC(=O)c1nc(Cl)c(C=O)cc1C.
What is the InChIKey of methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate?
The InChIKey is DXNMRKZIFUNNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-5-3-6(4-12)8(10)11-7(5)9(13)14-2/h3-4H,1-2H3.
What are the key properties of methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate?
methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate has a molecular weight of 213.62 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-formyl-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 101406064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).