4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine

C17H13ClN2 — CID 123385081

IUPAC4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine
SMILESClc1nccc(-c2ccc(C34C=CC=CC3C4)cc2)n1
InChIInChI=1S/C17H13ClN2/c18-16-19-10-8-15(20-16)12-4-6-13(7-5-12)17-9-2-1-3-14(17)11-17/h1-10,14H,11H2
InChIKeyPWLBSJPLQSXVSJ-UHFFFAOYSA-N
MW280.76 g/mol
LogP4.18
Rot. Bonds2

About 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine

4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine (PubChem CID 123385081) has the molecular formula C17H13ClN2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine.

Molecular Properties

Compound Name4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine
PubChem CID123385081
Molecular FormulaC17H13ClN2
Molecular Weight280.76 g/mol
Exact Mass280.08
IUPAC Name4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine
SMILESClc1nccc(-c2ccc(C34C=CC=CC3C4)cc2)n1
InChIInChI=1S/C17H13ClN2/c18-16-19-10-8-15(20-16)12-4-6-13(7-5-12)17-9-2-1-3-14(17)11-17/h1-10,14H,11H2
InChIKeyPWLBSJPLQSXVSJ-UHFFFAOYSA-N
XLogP4.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine?
The IUPAC name of 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine (CID 123385081) is 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine.
What is the SMILES notation for 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine?
The canonical SMILES for 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine is Clc1nccc(-c2ccc(C34C=CC=CC3C4)cc2)n1.
What is the InChIKey of 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine?
The InChIKey is PWLBSJPLQSXVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2/c18-16-19-10-8-15(20-16)12-4-6-13(7-5-12)17-9-2-1-3-14(17)11-17/h1-10,14H,11H2.
What are the key properties of 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine?
4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine has a molecular weight of 280.76 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]-2-chloropyrimidine is sourced from PubChem (CID 123385081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).