2-chloropyridin-1-ium-1,3-diamine

C5H7ClN3+ — CID 21318211

IUPAC2-chloropyridin-1-ium-1,3-diamine
SMILESNc1ccc[n+](N)c1Cl
InChIInChI=1S/C5H7ClN3/c6-5-4(7)2-1-3-9(5)8/h1-3H,7-8H2/q+1
InChIKeyNAMYFLRWIXLILV-UHFFFAOYSA-N
MW144.59 g/mol
LogP-0.08
Rot. Bonds

About 2-chloropyridin-1-ium-1,3-diamine

2-chloropyridin-1-ium-1,3-diamine (PubChem CID 21318211) has the molecular formula C5H7ClN3+ and a molecular weight of 144.59 g/mol. Its IUPAC name is 2-chloropyridin-1-ium-1,3-diamine.

Molecular Properties

Compound Name2-chloropyridin-1-ium-1,3-diamine
PubChem CID21318211
Molecular FormulaC5H7ClN3+
Molecular Weight144.59 g/mol
Exact Mass144.03
IUPAC Name2-chloropyridin-1-ium-1,3-diamine
SMILESNc1ccc[n+](N)c1Cl
InChIInChI=1S/C5H7ClN3/c6-5-4(7)2-1-3-9(5)8/h1-3H,7-8H2/q+1
InChIKeyNAMYFLRWIXLILV-UHFFFAOYSA-N
XLogP-0.08
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.59
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-methylpyridin-1-ium-1-amine
CID 138040519
3-methylpyridin-1-ium-1,2-diamine
CID 4553263
3-chloro-2-(fluoromethyl)aniline
CID 70612781
bis(pyridin-1-ium-1,2-diamine) dibromide
CID 68555103
2-chlorobenzene-1,3-diamine;dihydrochloride
CID 141430940
CID 175440029
CID 175440029
3-chloropyridin-1-ium-1-amine iodide
CID 68799483
lithium;2-chloroaniline;hydride
CID 175102448
benzene-1,2-diamine;tetrahydrofluoride
CID 174941051
benzene-1,2-diamine;zinc
CID 70562194
CID 175145864
CID 175145864
3-(aminomethyl)-2-chloroaniline
CID 69499181

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridin-1-ium-1,3-diamine?
The IUPAC name of 2-chloropyridin-1-ium-1,3-diamine (CID 21318211) is 2-chloropyridin-1-ium-1,3-diamine.
What is the SMILES notation for 2-chloropyridin-1-ium-1,3-diamine?
The canonical SMILES for 2-chloropyridin-1-ium-1,3-diamine is Nc1ccc[n+](N)c1Cl.
What is the InChIKey of 2-chloropyridin-1-ium-1,3-diamine?
The InChIKey is NAMYFLRWIXLILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN3/c6-5-4(7)2-1-3-9(5)8/h1-3H,7-8H2/q+1.
What are the key properties of 2-chloropyridin-1-ium-1,3-diamine?
2-chloropyridin-1-ium-1,3-diamine has a molecular weight of 144.59 g/mol, XLogP of -0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridin-1-ium-1,3-diamine is sourced from PubChem (CID 21318211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).