2-bromo-5-(cyclooctatetraenyl)pyrimidine

C12H9BrN2 — CID 163657898

IUPAC2-bromo-5-(cyclooctatetraenyl)pyrimidine
SMILESBrc1ncc(C2=CC=CC=CC=C2)cn1
InChIInChI=1S/C12H9BrN2/c13-12-14-8-11(9-15-12)10-6-4-2-1-3-5-7-10/h1-9H
InChIKeyIRVJTDPUDUTSTO-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.30
Rot. Bonds1

About 2-bromo-5-(cyclooctatetraenyl)pyrimidine

2-bromo-5-(cyclooctatetraenyl)pyrimidine (PubChem CID 163657898) has the molecular formula C12H9BrN2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-bromo-5-(cyclooctatetraenyl)pyrimidine.

Molecular Properties

Compound Name2-bromo-5-(cyclooctatetraenyl)pyrimidine
PubChem CID163657898
Molecular FormulaC12H9BrN2
Molecular Weight261.12 g/mol
Exact Mass259.99
IUPAC Name2-bromo-5-(cyclooctatetraenyl)pyrimidine
SMILESBrc1ncc(C2=CC=CC=CC=C2)cn1
InChIInChI=1S/C12H9BrN2/c13-12-14-8-11(9-15-12)10-6-4-2-1-3-5-7-10/h1-9H
InChIKeyIRVJTDPUDUTSTO-UHFFFAOYSA-N
XLogP3.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(cyclooctatetraenyl)pyrimidine?
The IUPAC name of 2-bromo-5-(cyclooctatetraenyl)pyrimidine (CID 163657898) is 2-bromo-5-(cyclooctatetraenyl)pyrimidine.
What is the SMILES notation for 2-bromo-5-(cyclooctatetraenyl)pyrimidine?
The canonical SMILES for 2-bromo-5-(cyclooctatetraenyl)pyrimidine is Brc1ncc(C2=CC=CC=CC=C2)cn1.
What is the InChIKey of 2-bromo-5-(cyclooctatetraenyl)pyrimidine?
The InChIKey is IRVJTDPUDUTSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2/c13-12-14-8-11(9-15-12)10-6-4-2-1-3-5-7-10/h1-9H.
What are the key properties of 2-bromo-5-(cyclooctatetraenyl)pyrimidine?
2-bromo-5-(cyclooctatetraenyl)pyrimidine has a molecular weight of 261.12 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(cyclooctatetraenyl)pyrimidine is sourced from PubChem (CID 163657898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).