5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile

C9H8ClN3 — CID 170498937

IUPAC5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C=CCCCl)cn1
InChIInChI=1S/C9H8ClN3/c10-4-2-1-3-8-6-12-9(5-11)13-7-8/h1,3,6-7H,2,4H2
InChIKeyCPNUKPDIYRLPTP-UHFFFAOYSA-N
MW193.64 g/mol
LogP1.99
Rot. Bonds3

About 5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile

5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile (PubChem CID 170498937) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile
PubChem CID170498937
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C=CCCCl)cn1
InChIInChI=1S/C9H8ClN3/c10-4-2-1-3-8-6-12-9(5-11)13-7-8/h1,3,6-7H,2,4H2
InChIKeyCPNUKPDIYRLPTP-UHFFFAOYSA-N
XLogP1.99
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 51.99
H-Bond Donors ≤ 50
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-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile (CID 170498937) is 5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile is N#Cc1ncc(C=CCCCl)cn1.
What is the InChIKey of 5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile?
The InChIKey is CPNUKPDIYRLPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c10-4-2-1-3-8-6-12-9(5-11)13-7-8/h1,3,6-7H,2,4H2.
What are the key properties of 5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile?
5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile has a molecular weight of 193.64 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 170498937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).