1-(1-chloropropyl)-2H-pyridine

C8H12ClN — CID 21270470

IUPAC1-(1-chloropropyl)-2H-pyridine
SMILESCCC(Cl)N1C=CC=CC1
InChIInChI=1S/C8H12ClN/c1-2-8(9)10-6-4-3-5-7-10/h3-6,8H,2,7H2,1H3
InChIKeyUMTSVGQYDYICBG-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.35
Rot. Bonds2

About 1-(1-chloropropyl)-2H-pyridine

1-(1-chloropropyl)-2H-pyridine (PubChem CID 21270470) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 1-(1-chloropropyl)-2H-pyridine.

Molecular Properties

Compound Name1-(1-chloropropyl)-2H-pyridine
PubChem CID21270470
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name1-(1-chloropropyl)-2H-pyridine
SMILESCCC(Cl)N1C=CC=CC1
InChIInChI=1S/C8H12ClN/c1-2-8(9)10-6-4-3-5-7-10/h3-6,8H,2,7H2,1H3
InChIKeyUMTSVGQYDYICBG-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-(1-chloropropyl)-2H-pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloropropyl)-2H-pyridine?
The IUPAC name of 1-(1-chloropropyl)-2H-pyridine (CID 21270470) is 1-(1-chloropropyl)-2H-pyridine.
What is the SMILES notation for 1-(1-chloropropyl)-2H-pyridine?
The canonical SMILES for 1-(1-chloropropyl)-2H-pyridine is CCC(Cl)N1C=CC=CC1.
What is the InChIKey of 1-(1-chloropropyl)-2H-pyridine?
The InChIKey is UMTSVGQYDYICBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-2-8(9)10-6-4-3-5-7-10/h3-6,8H,2,7H2,1H3.
What are the key properties of 1-(1-chloropropyl)-2H-pyridine?
1-(1-chloropropyl)-2H-pyridine has a molecular weight of 157.64 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloropropyl)-2H-pyridine is sourced from PubChem (CID 21270470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).