5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine

C9H12ClN3 — CID 169477443

IUPAC5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine
SMILESCc1c(C=CCCl)cnc(N)c1N
InChIInChI=1S/C9H12ClN3/c1-6-7(3-2-4-10)5-13-9(12)8(6)11/h2-3,5H,4,11H2,1H3,(H2,12,13)
InChIKeySIQUFVPWXSGHEB-UHFFFAOYSA-N
MW197.67 g/mol
LogP1.81
Rot. Bonds2

About 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine

5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine (PubChem CID 169477443) has the molecular formula C9H12ClN3 and a molecular weight of 197.67 g/mol. Its IUPAC name is 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine
PubChem CID169477443
Molecular FormulaC9H12ClN3
Molecular Weight197.67 g/mol
Exact Mass197.07
IUPAC Name5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine
SMILESCc1c(C=CCCl)cnc(N)c1N
InChIInChI=1S/C9H12ClN3/c1-6-7(3-2-4-10)5-13-9(12)8(6)11/h2-3,5H,4,11H2,1H3,(H2,12,13)
InChIKeySIQUFVPWXSGHEB-UHFFFAOYSA-N
XLogP1.81
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine?
The IUPAC name of 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine (CID 169477443) is 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine.
What is the SMILES notation for 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine?
The canonical SMILES for 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine is Cc1c(C=CCCl)cnc(N)c1N.
What is the InChIKey of 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine?
The InChIKey is SIQUFVPWXSGHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3/c1-6-7(3-2-4-10)5-13-9(12)8(6)11/h2-3,5H,4,11H2,1H3,(H2,12,13).
What are the key properties of 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine?
5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine has a molecular weight of 197.67 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine is sourced from PubChem (CID 169477443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).