(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C9H9BrN4 — CID 167497478

IUPAC(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2nc(Br)cc2-c2cncn21
InChIInChI=1S/C9H9BrN4/c1-6-4-14-7(2-9(10)12-14)8-3-11-5-13(6)8/h2-3,5-6H,4H2,1H3/t6-/m0/s1
InChIKeyREFNWXMHYIRGNG-LURJTMIESA-N
MW253.10 g/mol
LogP2.08
Rot. Bonds

About (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 167497478) has the molecular formula C9H9BrN4 and a molecular weight of 253.10 g/mol. Its IUPAC name is (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID167497478
Molecular FormulaC9H9BrN4
Molecular Weight253.10 g/mol
Exact Mass252.00
IUPAC Name(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2nc(Br)cc2-c2cncn21
InChIInChI=1S/C9H9BrN4/c1-6-4-14-7(2-9(10)12-14)8-3-11-5-13(6)8/h2-3,5-6H,4H2,1H3/t6-/m0/s1
InChIKeyREFNWXMHYIRGNG-LURJTMIESA-N
XLogP2.08
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167497418
(7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
CID 167497480
(5S)-5-methyl-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-8-one
CID 156847153
(5S)-5-methyl-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-8-thione
CID 156847160
2-bromo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 170730701
(6R)-2-bromo-4,6-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 170327974
(6S)-2-bromo-6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 172830637
(5R)-5-methyl-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepin-8-amine
CID 139581203
8-methyl-5-phenyl-4,5,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraene
CID 175894939
5-bromo-4,6-dichloro-2-(3-cyclopropylimidazol-4-yl)pyrimidine
CID 66312994
4-[3-(2-methylcyclopropyl)imidazol-4-yl]pyridin-2-amine
CID 114720118
4-[5-(3-bromophenyl)imidazol-1-yl]piperidine
CID 84739493

Frequently Asked Questions

What is the IUPAC name of (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 167497478) is (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is C[C@H]1Cn2nc(Br)cc2-c2cncn21.
What is the InChIKey of (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is REFNWXMHYIRGNG-LURJTMIESA-N. The full InChI is InChI=1S/C9H9BrN4/c1-6-4-14-7(2-9(10)12-14)8-3-11-5-13(6)8/h2-3,5-6H,4H2,1H3/t6-/m0/s1.
What are the key properties of (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 253.10 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 167497478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).