heptyl 2,5-dichloropyridine-4-carboxylate

C13H17Cl2NO2 — CID 114929183

IUPACheptyl 2,5-dichloropyridine-4-carboxylate
SMILESCCCCCCCOC(=O)c1cc(Cl)ncc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-2-3-4-5-6-7-18-13(17)10-8-12(15)16-9-11(10)14/h8-9H,2-7H2,1H3
InChIKeyCOWVLYOGOJWKCV-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.52
Rot. Bonds7

About heptyl 2,5-dichloropyridine-4-carboxylate

heptyl 2,5-dichloropyridine-4-carboxylate (PubChem CID 114929183) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is heptyl 2,5-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 2,5-dichloropyridine-4-carboxylate
PubChem CID114929183
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Nameheptyl 2,5-dichloropyridine-4-carboxylate
SMILESCCCCCCCOC(=O)c1cc(Cl)ncc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-2-3-4-5-6-7-18-13(17)10-8-12(15)16-9-11(10)14/h8-9H,2-7H2,1H3
InChIKeyCOWVLYOGOJWKCV-UHFFFAOYSA-N
XLogP4.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2,5-dichloropyridine-4-carboxylate
CID 114929181
hexadecyl 2,5-dichlorobenzoate
CID 100931505
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
butyl 2-butoxy-5-chloropyridine-3-carboxylate
CID 91664640
2,5-dichloro-N-pentylpyridine-4-carboxamide
CID 114917111
heptyl 3,4-dichlorobenzoate
CID 122397829
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of heptyl 2,5-dichloropyridine-4-carboxylate?
The IUPAC name of heptyl 2,5-dichloropyridine-4-carboxylate (CID 114929183) is heptyl 2,5-dichloropyridine-4-carboxylate.
What is the SMILES notation for heptyl 2,5-dichloropyridine-4-carboxylate?
The canonical SMILES for heptyl 2,5-dichloropyridine-4-carboxylate is CCCCCCCOC(=O)c1cc(Cl)ncc1Cl.
What is the InChIKey of heptyl 2,5-dichloropyridine-4-carboxylate?
The InChIKey is COWVLYOGOJWKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-2-3-4-5-6-7-18-13(17)10-8-12(15)16-9-11(10)14/h8-9H,2-7H2,1H3.
What are the key properties of heptyl 2,5-dichloropyridine-4-carboxylate?
heptyl 2,5-dichloropyridine-4-carboxylate has a molecular weight of 290.19 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2,5-dichloropyridine-4-carboxylate is sourced from PubChem (CID 114929183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).