1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile

C8H6ClN3 — CID 130544538

IUPAC1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2ncncc2Cl)CC1
InChIInChI=1S/C8H6ClN3/c9-6-3-11-5-12-7(6)8(4-10)1-2-8/h3,5H,1-2H2
InChIKeyBXRFCHZZTHZXTQ-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.69
Rot. Bonds1

About 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile

1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile (PubChem CID 130544538) has the molecular formula C8H6ClN3 and a molecular weight of 179.61 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile
PubChem CID130544538
Molecular FormulaC8H6ClN3
Molecular Weight179.61 g/mol
Exact Mass179.03
IUPAC Name1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2ncncc2Cl)CC1
InChIInChI=1S/C8H6ClN3/c9-6-3-11-5-12-7(6)8(4-10)1-2-8/h3,5H,1-2H2
InChIKeyBXRFCHZZTHZXTQ-UHFFFAOYSA-N
XLogP1.69
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile (CID 130544538) is 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile is N#CC1(c2ncncc2Cl)CC1.
What is the InChIKey of 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile?
The InChIKey is BXRFCHZZTHZXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3/c9-6-3-11-5-12-7(6)8(4-10)1-2-8/h3,5H,1-2H2.
What are the key properties of 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile?
1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile has a molecular weight of 179.61 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-4-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 130544538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).