3-bromo-5,6,7,8-tetrahydrocinnoline

C8H9BrN2 — CID 164662735

IUPAC3-bromo-5,6,7,8-tetrahydrocinnoline
SMILESBrc1cc2c(nn1)CCCC2
InChIInChI=1S/C8H9BrN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h5H,1-4H2
InChIKeyRCMMBUOPGNASKY-UHFFFAOYSA-N
MW213.08 g/mol
LogP2.12
Rot. Bonds

About 3-bromo-5,6,7,8-tetrahydrocinnoline

3-bromo-5,6,7,8-tetrahydrocinnoline (PubChem CID 164662735) has the molecular formula C8H9BrN2 and a molecular weight of 213.08 g/mol. Its IUPAC name is 3-bromo-5,6,7,8-tetrahydrocinnoline.

Molecular Properties

Compound Name3-bromo-5,6,7,8-tetrahydrocinnoline
PubChem CID164662735
Molecular FormulaC8H9BrN2
Molecular Weight213.08 g/mol
Exact Mass211.99
IUPAC Name3-bromo-5,6,7,8-tetrahydrocinnoline
SMILESBrc1cc2c(nn1)CCCC2
InChIInChI=1S/C8H9BrN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h5H,1-4H2
InChIKeyRCMMBUOPGNASKY-UHFFFAOYSA-N
XLogP2.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.08
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6,7,8-tetrahydrocinnoline?
The IUPAC name of 3-bromo-5,6,7,8-tetrahydrocinnoline (CID 164662735) is 3-bromo-5,6,7,8-tetrahydrocinnoline.
What is the SMILES notation for 3-bromo-5,6,7,8-tetrahydrocinnoline?
The canonical SMILES for 3-bromo-5,6,7,8-tetrahydrocinnoline is Brc1cc2c(nn1)CCCC2.
What is the InChIKey of 3-bromo-5,6,7,8-tetrahydrocinnoline?
The InChIKey is RCMMBUOPGNASKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h5H,1-4H2.
What are the key properties of 3-bromo-5,6,7,8-tetrahydrocinnoline?
3-bromo-5,6,7,8-tetrahydrocinnoline has a molecular weight of 213.08 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6,7,8-tetrahydrocinnoline is sourced from PubChem (CID 164662735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).