2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine

C10H9ClN2 — CID 88966945

IUPAC2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine
SMILESClc1ncc(C2=CCCC=C2)cn1
InChIInChI=1S/C10H9ClN2/c11-10-12-6-9(7-13-10)8-4-2-1-3-5-8/h2,4-7H,1,3H2
InChIKeyYYAJESPOHNSQKQ-UHFFFAOYSA-N
MW192.65 g/mol
LogP2.86
Rot. Bonds1

About 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine

2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine (PubChem CID 88966945) has the molecular formula C10H9ClN2 and a molecular weight of 192.65 g/mol. Its IUPAC name is 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine
PubChem CID88966945
Molecular FormulaC10H9ClN2
Molecular Weight192.65 g/mol
Exact Mass192.05
IUPAC Name2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine
SMILESClc1ncc(C2=CCCC=C2)cn1
InChIInChI=1S/C10H9ClN2/c11-10-12-6-9(7-13-10)8-4-2-1-3-5-8/h2,4-7H,1,3H2
InChIKeyYYAJESPOHNSQKQ-UHFFFAOYSA-N
XLogP2.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine?
The IUPAC name of 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine (CID 88966945) is 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine.
What is the SMILES notation for 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine?
The canonical SMILES for 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine is Clc1ncc(C2=CCCC=C2)cn1.
What is the InChIKey of 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine?
The InChIKey is YYAJESPOHNSQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2/c11-10-12-6-9(7-13-10)8-4-2-1-3-5-8/h2,4-7H,1,3H2.
What are the key properties of 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine?
2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine has a molecular weight of 192.65 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyclohexa-1,5-dien-1-ylpyrimidine is sourced from PubChem (CID 88966945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).