2-chloro-4H-pyrimidine-3-carbonitrile

C5H4ClN3 — CID 54332051

IUPAC2-chloro-4H-pyrimidine-3-carbonitrile
SMILESN#CN1CC=CN=C1Cl
InChIInChI=1S/C5H4ClN3/c6-5-8-2-1-3-9(5)4-7/h1-2H,3H2
InChIKeySZAGPPJDFVAXPF-UHFFFAOYSA-N
MW141.56 g/mol
LogP0.89
Rot. Bonds

About 2-chloro-4H-pyrimidine-3-carbonitrile

2-chloro-4H-pyrimidine-3-carbonitrile (PubChem CID 54332051) has the molecular formula C5H4ClN3 and a molecular weight of 141.56 g/mol. Its IUPAC name is 2-chloro-4H-pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4H-pyrimidine-3-carbonitrile
PubChem CID54332051
Molecular FormulaC5H4ClN3
Molecular Weight141.56 g/mol
Exact Mass141.01
IUPAC Name2-chloro-4H-pyrimidine-3-carbonitrile
SMILESN#CN1CC=CN=C1Cl
InChIInChI=1S/C5H4ClN3/c6-5-8-2-1-3-9(5)4-7/h1-2H,3H2
InChIKeySZAGPPJDFVAXPF-UHFFFAOYSA-N
XLogP0.89
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.56
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4H-pyrimidine-3-carbonitrile?
The IUPAC name of 2-chloro-4H-pyrimidine-3-carbonitrile (CID 54332051) is 2-chloro-4H-pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4H-pyrimidine-3-carbonitrile?
The canonical SMILES for 2-chloro-4H-pyrimidine-3-carbonitrile is N#CN1CC=CN=C1Cl.
What is the InChIKey of 2-chloro-4H-pyrimidine-3-carbonitrile?
The InChIKey is SZAGPPJDFVAXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3/c6-5-8-2-1-3-9(5)4-7/h1-2H,3H2.
What are the key properties of 2-chloro-4H-pyrimidine-3-carbonitrile?
2-chloro-4H-pyrimidine-3-carbonitrile has a molecular weight of 141.56 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4H-pyrimidine-3-carbonitrile is sourced from PubChem (CID 54332051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).