6-chloropyridine-3,4-diamine

C5H6ClN3 — CID 817133

IUPAC6-chloropyridine-3,4-diamine
SMILESNc1cnc(Cl)cc1N
InChIInChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9)
InChIKeyOQRXBXNATIHDQO-UHFFFAOYSA-N
MW143.58 g/mol
LogP0.90
Rot. Bonds

About 6-chloropyridine-3,4-diamine

6-chloropyridine-3,4-diamine (PubChem CID 817133) has the molecular formula C5H6ClN3 and a molecular weight of 143.58 g/mol. Its IUPAC name is 6-chloropyridine-3,4-diamine.

Molecular Properties

Compound Name6-chloropyridine-3,4-diamine
PubChem CID817133
Molecular FormulaC5H6ClN3
Molecular Weight143.58 g/mol
Exact Mass143.03
IUPAC Name6-chloropyridine-3,4-diamine
SMILESNc1cnc(Cl)cc1N
InChIInChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9)
InChIKeyOQRXBXNATIHDQO-UHFFFAOYSA-N
XLogP0.90
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.58
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloropyridine-3,4-diamine?
The IUPAC name of 6-chloropyridine-3,4-diamine (CID 817133) is 6-chloropyridine-3,4-diamine.
What is the SMILES notation for 6-chloropyridine-3,4-diamine?
The canonical SMILES for 6-chloropyridine-3,4-diamine is Nc1cnc(Cl)cc1N.
What is the InChIKey of 6-chloropyridine-3,4-diamine?
The InChIKey is OQRXBXNATIHDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9).
What are the key properties of 6-chloropyridine-3,4-diamine?
6-chloropyridine-3,4-diamine has a molecular weight of 143.58 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridine-3,4-diamine is sourced from PubChem (CID 817133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).