3-chloropropyl 5-methylpyridine-3-carboxylate

C10H12ClNO2 — CID 150660958

IUPAC3-chloropropyl 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)OCCCCl)c1
InChIInChI=1S/C10H12ClNO2/c1-8-5-9(7-12-6-8)10(13)14-4-2-3-11/h5-7H,2-4H2,1H3
InChIKeyJDWJFECGWLWIEZ-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.18
Rot. Bonds4

About 3-chloropropyl 5-methylpyridine-3-carboxylate

3-chloropropyl 5-methylpyridine-3-carboxylate (PubChem CID 150660958) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 3-chloropropyl 5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name3-chloropropyl 5-methylpyridine-3-carboxylate
PubChem CID150660958
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name3-chloropropyl 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)OCCCCl)c1
InChIInChI=1S/C10H12ClNO2/c1-8-5-9(7-12-6-8)10(13)14-4-2-3-11/h5-7H,2-4H2,1H3
InChIKeyJDWJFECGWLWIEZ-UHFFFAOYSA-N
XLogP2.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dioctyl pyridine-3,5-dicarboxylate
CID 102176297
1,3-thiazol-5-ylmethyl 5-methylpyridine-3-carboxylate
CID 86791542
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
1-ethoxyethenyl 5-methylpyridine-3-carboxylate
CID 135150396
thian-4-ylmethyl 5-methylpyridine-3-carboxylate
CID 75513605
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
propyl 5-hydroxypyridine-3-carboxylate
CID 63851362
2-methyl-5-[(5-methylpyridine-3-carbonyl)oxymethyl]benzoic acid
CID 129153326
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
2-methylpropane;5-methylpyridine-3-carboxamide
CID 165136425
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 5-methylpyridine-3-carboxylate?
The IUPAC name of 3-chloropropyl 5-methylpyridine-3-carboxylate (CID 150660958) is 3-chloropropyl 5-methylpyridine-3-carboxylate.
What is the SMILES notation for 3-chloropropyl 5-methylpyridine-3-carboxylate?
The canonical SMILES for 3-chloropropyl 5-methylpyridine-3-carboxylate is Cc1cncc(C(=O)OCCCCl)c1.
What is the InChIKey of 3-chloropropyl 5-methylpyridine-3-carboxylate?
The InChIKey is JDWJFECGWLWIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-8-5-9(7-12-6-8)10(13)14-4-2-3-11/h5-7H,2-4H2,1H3.
What are the key properties of 3-chloropropyl 5-methylpyridine-3-carboxylate?
3-chloropropyl 5-methylpyridine-3-carboxylate has a molecular weight of 213.66 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 5-methylpyridine-3-carboxylate is sourced from PubChem (CID 150660958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).