N-but-3-enyl-3,5,6-trichloropyridin-2-amine

C9H9Cl3N2 — CID 106196171

IUPACN-but-3-enyl-3,5,6-trichloropyridin-2-amine
SMILESC=CCCNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3N2/c1-2-3-4-13-9-7(11)5-6(10)8(12)14-9/h2,5H,1,3-4H2,(H,13,14)
InChIKeyKWPZSSIJVXOPCO-UHFFFAOYSA-N
MW251.54 g/mol
LogP4.03
Rot. Bonds4

About N-but-3-enyl-3,5,6-trichloropyridin-2-amine

N-but-3-enyl-3,5,6-trichloropyridin-2-amine (PubChem CID 106196171) has the molecular formula C9H9Cl3N2 and a molecular weight of 251.54 g/mol. Its IUPAC name is N-but-3-enyl-3,5,6-trichloropyridin-2-amine.

Molecular Properties

Compound NameN-but-3-enyl-3,5,6-trichloropyridin-2-amine
PubChem CID106196171
Molecular FormulaC9H9Cl3N2
Molecular Weight251.54 g/mol
Exact Mass249.98
IUPAC NameN-but-3-enyl-3,5,6-trichloropyridin-2-amine
SMILESC=CCCNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3N2/c1-2-3-4-13-9-7(11)5-6(10)8(12)14-9/h2,5H,1,3-4H2,(H,13,14)
InChIKeyKWPZSSIJVXOPCO-UHFFFAOYSA-N
XLogP4.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-3,5,6-trichloropyridin-2-amine?
The IUPAC name of N-but-3-enyl-3,5,6-trichloropyridin-2-amine (CID 106196171) is N-but-3-enyl-3,5,6-trichloropyridin-2-amine.
What is the SMILES notation for N-but-3-enyl-3,5,6-trichloropyridin-2-amine?
The canonical SMILES for N-but-3-enyl-3,5,6-trichloropyridin-2-amine is C=CCCNc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-but-3-enyl-3,5,6-trichloropyridin-2-amine?
The InChIKey is KWPZSSIJVXOPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N2/c1-2-3-4-13-9-7(11)5-6(10)8(12)14-9/h2,5H,1,3-4H2,(H,13,14).
What are the key properties of N-but-3-enyl-3,5,6-trichloropyridin-2-amine?
N-but-3-enyl-3,5,6-trichloropyridin-2-amine has a molecular weight of 251.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-3,5,6-trichloropyridin-2-amine is sourced from PubChem (CID 106196171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).