(7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine

C11H9BrCl2N2 — CID 167141183

IUPAC(7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine
SMILESCC1C/C=C\C(Br)=C/c2nc(Cl)nc(Cl)c21
InChIInChI=1S/C11H9BrCl2N2/c1-6-3-2-4-7(12)5-8-9(6)10(13)16-11(14)15-8/h2,4-6H,3H2,1H3/b4-2-,7-5+
InChIKeyIDGZLTLINKSXCO-USMLMTEFSA-N
MW320.02 g/mol
LogP4.58
Rot. Bonds

About (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine

(7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine (PubChem CID 167141183) has the molecular formula C11H9BrCl2N2 and a molecular weight of 320.02 g/mol. Its IUPAC name is (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine.

Molecular Properties

Compound Name(7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine
PubChem CID167141183
Molecular FormulaC11H9BrCl2N2
Molecular Weight320.02 g/mol
Exact Mass317.93
IUPAC Name(7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine
SMILESCC1C/C=C\C(Br)=C/c2nc(Cl)nc(Cl)c21
InChIInChI=1S/C11H9BrCl2N2/c1-6-3-2-4-7(12)5-8-9(6)10(13)16-11(14)15-8/h2,4-6H,3H2,1H3/b4-2-,7-5+
InChIKeyIDGZLTLINKSXCO-USMLMTEFSA-N
XLogP4.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.02
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine?
The IUPAC name of (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine (CID 167141183) is (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine.
What is the SMILES notation for (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine?
The canonical SMILES for (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine is CC1C/C=C\C(Br)=C/c2nc(Cl)nc(Cl)c21.
What is the InChIKey of (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine?
The InChIKey is IDGZLTLINKSXCO-USMLMTEFSA-N. The full InChI is InChI=1S/C11H9BrCl2N2/c1-6-3-2-4-7(12)5-8-9(6)10(13)16-11(14)15-8/h2,4-6H,3H2,1H3/b4-2-,7-5+.
What are the key properties of (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine?
(7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine has a molecular weight of 320.02 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine is sourced from PubChem (CID 167141183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).