2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine

C9H12ClN — CID 174504705

IUPAC2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine
SMILESC=CCN1C=CC=C(C)C1Cl
InChIInChI=1S/C9H12ClN/c1-3-6-11-7-4-5-8(2)9(11)10/h3-5,7,9H,1,6H2,2H3
InChIKeyGFLJYSDZCVYHRP-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.51
Rot. Bonds2

About 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine

2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine (PubChem CID 174504705) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine.

Molecular Properties

Compound Name2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine
PubChem CID174504705
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine
SMILESC=CCN1C=CC=C(C)C1Cl
InChIInChI=1S/C9H12ClN/c1-3-6-11-7-4-5-8(2)9(11)10/h3-5,7,9H,1,6H2,2H3
InChIKeyGFLJYSDZCVYHRP-UHFFFAOYSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine?
The IUPAC name of 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine (CID 174504705) is 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine.
What is the SMILES notation for 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine?
The canonical SMILES for 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine is C=CCN1C=CC=C(C)C1Cl.
What is the InChIKey of 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine?
The InChIKey is GFLJYSDZCVYHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-3-6-11-7-4-5-8(2)9(11)10/h3-5,7,9H,1,6H2,2H3.
What are the key properties of 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine?
2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine has a molecular weight of 169.65 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-1-prop-2-enyl-2H-pyridine is sourced from PubChem (CID 174504705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).