4-methylpentyl 6-chloropyridine-2-carboxylate

C12H16ClNO2 — CID 63841499

IUPAC4-methylpentyl 6-chloropyridine-2-carboxylate
SMILESCC(C)CCCOC(=O)c1cccc(Cl)n1
InChIInChI=1S/C12H16ClNO2/c1-9(2)5-4-8-16-12(15)10-6-3-7-11(13)14-10/h3,6-7,9H,4-5,8H2,1-2H3
InChIKeyNRUILZAFIOHAER-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.33
Rot. Bonds5

About 4-methylpentyl 6-chloropyridine-2-carboxylate

4-methylpentyl 6-chloropyridine-2-carboxylate (PubChem CID 63841499) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-methylpentyl 6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 6-chloropyridine-2-carboxylate
PubChem CID63841499
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-methylpentyl 6-chloropyridine-2-carboxylate
SMILESCC(C)CCCOC(=O)c1cccc(Cl)n1
InChIInChI=1S/C12H16ClNO2/c1-9(2)5-4-8-16-12(15)10-6-3-7-11(13)14-10/h3,6-7,9H,4-5,8H2,1-2H3
InChIKeyNRUILZAFIOHAER-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.33
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-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
6-chloro-N-(4-methylpentyl)pyridine-2-carboxamide
CID 62235303
6-chloro-N-(2-methylpropoxy)pyridine-2-carboxamide
CID 115410299
6-chloro-N,N-bis(3-methylbutyl)pyridine-2-carboxamide
CID 62234181
4-methylpentyl 2-chloropyridine-3-carboxylate
CID 63841332
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
4-methylpentyl 4-aminoquinoline-2-carboxylate
CID 115485965
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
6-O-octan-2-yl 2-O-octyl pyridine-2,6-dicarboxylate
CID 91725151

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 6-chloropyridine-2-carboxylate?
The IUPAC name of 4-methylpentyl 6-chloropyridine-2-carboxylate (CID 63841499) is 4-methylpentyl 6-chloropyridine-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 6-chloropyridine-2-carboxylate?
The canonical SMILES for 4-methylpentyl 6-chloropyridine-2-carboxylate is CC(C)CCCOC(=O)c1cccc(Cl)n1.
What is the InChIKey of 4-methylpentyl 6-chloropyridine-2-carboxylate?
The InChIKey is NRUILZAFIOHAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9(2)5-4-8-16-12(15)10-6-3-7-11(13)14-10/h3,6-7,9H,4-5,8H2,1-2H3.
What are the key properties of 4-methylpentyl 6-chloropyridine-2-carboxylate?
4-methylpentyl 6-chloropyridine-2-carboxylate has a molecular weight of 241.72 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 6-chloropyridine-2-carboxylate is sourced from PubChem (CID 63841499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).