2-(chloromethyl)-5-isocyanopyrimidine

C6H4ClN3 — CID 140679392

IUPAC2-(chloromethyl)-5-isocyanopyrimidine
SMILES[C-]#[N+]c1cnc(CCl)nc1
InChIInChI=1S/C6H4ClN3/c1-8-5-3-9-6(2-7)10-4-5/h3-4H,2H2
InChIKeyLEHSYGTWFGBQCA-UHFFFAOYSA-N
MW153.57 g/mol
LogP1.77
Rot. Bonds1

About 2-(chloromethyl)-5-isocyanopyrimidine

2-(chloromethyl)-5-isocyanopyrimidine (PubChem CID 140679392) has the molecular formula C6H4ClN3 and a molecular weight of 153.57 g/mol. Its IUPAC name is 2-(chloromethyl)-5-isocyanopyrimidine.

Molecular Properties

Compound Name2-(chloromethyl)-5-isocyanopyrimidine
PubChem CID140679392
Molecular FormulaC6H4ClN3
Molecular Weight153.57 g/mol
Exact Mass153.01
IUPAC Name2-(chloromethyl)-5-isocyanopyrimidine
SMILES[C-]#[N+]c1cnc(CCl)nc1
InChIInChI=1S/C6H4ClN3/c1-8-5-3-9-6(2-7)10-4-5/h3-4H,2H2
InChIKeyLEHSYGTWFGBQCA-UHFFFAOYSA-N
XLogP1.77
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.57
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-isocyanopyrimidine?
The IUPAC name of 2-(chloromethyl)-5-isocyanopyrimidine (CID 140679392) is 2-(chloromethyl)-5-isocyanopyrimidine.
What is the SMILES notation for 2-(chloromethyl)-5-isocyanopyrimidine?
The canonical SMILES for 2-(chloromethyl)-5-isocyanopyrimidine is [C-]#[N+]c1cnc(CCl)nc1.
What is the InChIKey of 2-(chloromethyl)-5-isocyanopyrimidine?
The InChIKey is LEHSYGTWFGBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3/c1-8-5-3-9-6(2-7)10-4-5/h3-4H,2H2.
What are the key properties of 2-(chloromethyl)-5-isocyanopyrimidine?
2-(chloromethyl)-5-isocyanopyrimidine has a molecular weight of 153.57 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-isocyanopyrimidine is sourced from PubChem (CID 140679392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).