12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene

C8H5BrN4 — CID 163239702

IUPAC12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene
SMILESBrc1c[nH]c2ncc3[nH]cnc3c12
InChIInChI=1S/C8H5BrN4/c9-4-1-10-8-6(4)7-5(2-11-8)12-3-13-7/h1-3H,(H,10,11)(H,12,13)
InChIKeyQSFQTGWFERJSNZ-UHFFFAOYSA-N
MW237.06 g/mol
LogP2.20
Rot. Bonds

About 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene

12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene (PubChem CID 163239702) has the molecular formula C8H5BrN4 and a molecular weight of 237.06 g/mol. Its IUPAC name is 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene.

Molecular Properties

Compound Name12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene
PubChem CID163239702
Molecular FormulaC8H5BrN4
Molecular Weight237.06 g/mol
Exact Mass235.97
IUPAC Name12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene
SMILESBrc1c[nH]c2ncc3[nH]cnc3c12
InChIInChI=1S/C8H5BrN4/c9-4-1-10-8-6(4)7-5(2-11-8)12-3-13-7/h1-3H,(H,10,11)(H,12,13)
InChIKeyQSFQTGWFERJSNZ-UHFFFAOYSA-N
XLogP2.20
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene with MolForge

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Related Compounds

Ageladine A
CID 10089677
6-Bromo-4-azabenzimidazole
CID 911578
3H-Imidazo(4,5-b)pyridine, 6-bromo-5-methyl-
CID 5310884
5-bromo-1H-pyrrolo[2,3-b]pyridine
CID 10307932
Pyrido[4,3-d]pyrimidine deriv. 3z
CID 5328320
4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-4-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328367
1H-Purin-6-amine, N-(2-(1H-indol-3-yl)ethyl)-
CID 165348
N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 5328385
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339438
1-Cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
CID 58395044

Frequently Asked Questions

What is the IUPAC name of 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene?
The IUPAC name of 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene (CID 163239702) is 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene.
What is the SMILES notation for 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene?
The canonical SMILES for 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene is Brc1c[nH]c2ncc3[nH]cnc3c12.
What is the InChIKey of 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene?
The InChIKey is QSFQTGWFERJSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4/c9-4-1-10-8-6(4)7-5(2-11-8)12-3-13-7/h1-3H,(H,10,11)(H,12,13).
What are the key properties of 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene?
12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene has a molecular weight of 237.06 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene is sourced from PubChem (CID 163239702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).