9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine

C10H10BrN5 — CID 169075131

IUPAC9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
SMILES[H]/N=c1\ncc2cc(Br)c3n(c-2n1)CCCN3
InChIInChI=1S/C10H10BrN5/c11-7-4-6-5-14-10(12)15-8(6)16-3-1-2-13-9(7)16/h4-5,12-13H,1-3H2/b12-10+
InChIKeySMMKHRCHQQFGLL-ZRDIBKRKSA-N
MW280.13 g/mol
LogP1.44
Rot. Bonds

About 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine

9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine (PubChem CID 169075131) has the molecular formula C10H10BrN5 and a molecular weight of 280.13 g/mol. Its IUPAC name is 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine.

Molecular Properties

Compound Name9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
PubChem CID169075131
Molecular FormulaC10H10BrN5
Molecular Weight280.13 g/mol
Exact Mass279.01
IUPAC Name9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
SMILES[H]/N=c1\ncc2cc(Br)c3n(c-2n1)CCCN3
InChIInChI=1S/C10H10BrN5/c11-7-4-6-5-14-10(12)15-8(6)16-3-1-2-13-9(7)16/h4-5,12-13H,1-3H2/b12-10+
InChIKeySMMKHRCHQQFGLL-ZRDIBKRKSA-N
XLogP1.44
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
CID 169074657
7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 172827473
7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 163527695
2-(4-fluorophenyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-imine
CID 136923943
6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-imine
CID 136923931
N-(2-fluorophenyl)-9-(1H-indol-4-yl)-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
CID 163627658
12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione
CID 135535270
1,8,10-triazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-imine
CID 136923961
6,7,8-trimethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine
CID 149051014
3-(2-fluorophenyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-imine
CID 136923954
2-fluoro-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)aniline
CID 169075199
6-bromo-N-methyl-8,9-dihydro-7H-imidazo[2,1-h]pteridin-2-imine
CID 169074729

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine?
The IUPAC name of 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine (CID 169075131) is 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine.
What is the SMILES notation for 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine?
The canonical SMILES for 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine is [H]/N=c1\ncc2cc(Br)c3n(c-2n1)CCCN3.
What is the InChIKey of 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine?
The InChIKey is SMMKHRCHQQFGLL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H10BrN5/c11-7-4-6-5-14-10(12)15-8(6)16-3-1-2-13-9(7)16/h4-5,12-13H,1-3H2/b12-10+.
What are the key properties of 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine?
9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine has a molecular weight of 280.13 g/mol, XLogP of 1.44, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine is sourced from PubChem (CID 169075131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).