5-(4-chlorobutyl)-2-prop-1-enylpyridine

C12H16ClN — CID 131881094

IUPAC5-(4-chlorobutyl)-2-prop-1-enylpyridine
SMILESCC=Cc1ccc(CCCCCl)cn1
InChIInChI=1S/C12H16ClN/c1-2-5-12-8-7-11(10-14-12)6-3-4-9-13/h2,5,7-8,10H,3-4,6,9H2,1H3
InChIKeyBNMKZSQZIVJYMS-UHFFFAOYSA-N
MW209.72 g/mol
LogP3.68
Rot. Bonds5

About 5-(4-chlorobutyl)-2-prop-1-enylpyridine

5-(4-chlorobutyl)-2-prop-1-enylpyridine (PubChem CID 131881094) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 5-(4-chlorobutyl)-2-prop-1-enylpyridine.

Molecular Properties

Compound Name5-(4-chlorobutyl)-2-prop-1-enylpyridine
PubChem CID131881094
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name5-(4-chlorobutyl)-2-prop-1-enylpyridine
SMILESCC=Cc1ccc(CCCCCl)cn1
InChIInChI=1S/C12H16ClN/c1-2-5-12-8-7-11(10-14-12)6-3-4-9-13/h2,5,7-8,10H,3-4,6,9H2,1H3
InChIKeyBNMKZSQZIVJYMS-UHFFFAOYSA-N
XLogP3.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-prop-1-enyl-5-propylpyridine
CID 54200611
1-(6-chlorohexyl)-4-methylbenzene;ethane
CID 144525982
4-chlorobutylbenzene;ethane
CID 142108519
1-(5-chloropentyl)-4-fluorobenzene
CID 57030730
1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene
CID 57267102
2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine
CID 6184347
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene
CID 57101614
5-(chloromethyl)-2-ethenylpyridine
CID 74890335
1,3,5-tris(4-chlorobutyl)benzene
CID 134887836
tert-butyl-[[4-(4-chlorobutyl)phenyl]methoxy]-dimethylsilane
CID 24796696
1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene
CID 134339617

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutyl)-2-prop-1-enylpyridine?
The IUPAC name of 5-(4-chlorobutyl)-2-prop-1-enylpyridine (CID 131881094) is 5-(4-chlorobutyl)-2-prop-1-enylpyridine.
What is the SMILES notation for 5-(4-chlorobutyl)-2-prop-1-enylpyridine?
The canonical SMILES for 5-(4-chlorobutyl)-2-prop-1-enylpyridine is CC=Cc1ccc(CCCCCl)cn1.
What is the InChIKey of 5-(4-chlorobutyl)-2-prop-1-enylpyridine?
The InChIKey is BNMKZSQZIVJYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-2-5-12-8-7-11(10-14-12)6-3-4-9-13/h2,5,7-8,10H,3-4,6,9H2,1H3.
What are the key properties of 5-(4-chlorobutyl)-2-prop-1-enylpyridine?
5-(4-chlorobutyl)-2-prop-1-enylpyridine has a molecular weight of 209.72 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutyl)-2-prop-1-enylpyridine is sourced from PubChem (CID 131881094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).