3-(5-chloropyrimidin-2-yl)prop-2-enenitrile

C7H4ClN3 — CID 169484343

IUPAC3-(5-chloropyrimidin-2-yl)prop-2-enenitrile
SMILESN#CC=Cc1ncc(Cl)cn1
InChIInChI=1S/C7H4ClN3/c8-6-4-10-7(11-5-6)2-1-3-9/h1-2,4-5H
InChIKeyFCHMHALAIBFBHJ-UHFFFAOYSA-N
MW165.58 g/mol
LogP1.67
Rot. Bonds1

About 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile

3-(5-chloropyrimidin-2-yl)prop-2-enenitrile (PubChem CID 169484343) has the molecular formula C7H4ClN3 and a molecular weight of 165.58 g/mol. Its IUPAC name is 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-chloropyrimidin-2-yl)prop-2-enenitrile
PubChem CID169484343
Molecular FormulaC7H4ClN3
Molecular Weight165.58 g/mol
Exact Mass165.01
IUPAC Name3-(5-chloropyrimidin-2-yl)prop-2-enenitrile
SMILESN#CC=Cc1ncc(Cl)cn1
InChIInChI=1S/C7H4ClN3/c8-6-4-10-7(11-5-6)2-1-3-9/h1-2,4-5H
InChIKeyFCHMHALAIBFBHJ-UHFFFAOYSA-N
XLogP1.67
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile (CID 169484343) is 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile is N#CC=Cc1ncc(Cl)cn1.
What is the InChIKey of 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile?
The InChIKey is FCHMHALAIBFBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3/c8-6-4-10-7(11-5-6)2-1-3-9/h1-2,4-5H.
What are the key properties of 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile?
3-(5-chloropyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 165.58 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 169484343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).