benzyl 2-chloro-6-methoxypyridine-4-carboxylate

C14H12ClNO3 — CID 172647187

IUPACbenzyl 2-chloro-6-methoxypyridine-4-carboxylate
SMILESCOc1cc(C(=O)OCc2ccccc2)cc(Cl)n1
InChIInChI=1S/C14H12ClNO3/c1-18-13-8-11(7-12(15)16-13)14(17)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyONCQCHZZNGUSOF-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.10
Rot. Bonds4

About benzyl 2-chloro-6-methoxypyridine-4-carboxylate

benzyl 2-chloro-6-methoxypyridine-4-carboxylate (PubChem CID 172647187) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is benzyl 2-chloro-6-methoxypyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-chloro-6-methoxypyridine-4-carboxylate
PubChem CID172647187
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Namebenzyl 2-chloro-6-methoxypyridine-4-carboxylate
SMILESCOc1cc(C(=O)OCc2ccccc2)cc(Cl)n1
InChIInChI=1S/C14H12ClNO3/c1-18-13-8-11(7-12(15)16-13)14(17)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyONCQCHZZNGUSOF-UHFFFAOYSA-N
XLogP3.10
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-methoxypyridine-4-carboxylic acid;ethane
CID 143103207
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate
CID 19876588
benzyl benzoate
CID 2345
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
2-chloro-6-phenylmethoxy-N,N-dipropylpyridine-4-carboxamide
CID 129054347
benzyl 3-carbonochloridoyl-5-(methylperoxymethyl)benzoate
CID 59893909
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-6-methoxypyridine-4-carboxylate?
The IUPAC name of benzyl 2-chloro-6-methoxypyridine-4-carboxylate (CID 172647187) is benzyl 2-chloro-6-methoxypyridine-4-carboxylate.
What is the SMILES notation for benzyl 2-chloro-6-methoxypyridine-4-carboxylate?
The canonical SMILES for benzyl 2-chloro-6-methoxypyridine-4-carboxylate is COc1cc(C(=O)OCc2ccccc2)cc(Cl)n1.
What is the InChIKey of benzyl 2-chloro-6-methoxypyridine-4-carboxylate?
The InChIKey is ONCQCHZZNGUSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-18-13-8-11(7-12(15)16-13)14(17)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of benzyl 2-chloro-6-methoxypyridine-4-carboxylate?
benzyl 2-chloro-6-methoxypyridine-4-carboxylate has a molecular weight of 277.71 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-6-methoxypyridine-4-carboxylate is sourced from PubChem (CID 172647187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).