12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C11H5BrN4 — CID 58266751

IUPAC12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(Br)cc12
InChIInChI=1S/C11H5BrN4/c12-6-1-9-8-2-7(3-13)14-5-10(8)16-11(9)15-4-6/h1-2,4-5H,(H,15,16)
InChIKeyXTOBMPDPWTVRSM-UHFFFAOYSA-N
MW273.09 g/mol
LogP2.75
Rot. Bonds

About 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266751) has the molecular formula C11H5BrN4 and a molecular weight of 273.09 g/mol. Its IUPAC name is 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266751
Molecular FormulaC11H5BrN4
Molecular Weight273.09 g/mol
Exact Mass271.97
IUPAC Name12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(Br)cc12
InChIInChI=1S/C11H5BrN4/c12-6-1-9-8-2-7(3-13)14-5-10(8)16-11(9)15-4-6/h1-2,4-5H,(H,15,16)
InChIKeyXTOBMPDPWTVRSM-UHFFFAOYSA-N
XLogP2.75
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

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CID 911578
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CID 44545757
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44545901
N-[3-(6-Cyano-9h-Pyrrolo[2,3-B:5,4-C']dipyridin-3-Yl)phenyl]acetamide
CID 68346820
6-Phenyl-5H-pyrrolo[2,3-b]pyrazine
CID 339916
2-(((6-Bromo-3H-imidazo[4,5-b]pyridin-2-yl)thio)methyl)benzonitrile
CID 3245059
7AH7G4DT2X
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6-bromo-2-methyl-1H-imidazo(4,5-b)pyridine
CID 1958572
2-[4-(Piperazin-1-Yl)phenyl]-1h-Pyrrolo[2,3-B]pyridine-4-Carbonitrile
CID 131704449
7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine
CID 134822016
4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155926548
6-(4-bromophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538777

Frequently Asked Questions

What is the IUPAC name of 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266751) is 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(Br)cc12.
What is the InChIKey of 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is XTOBMPDPWTVRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN4/c12-6-1-9-8-2-7(3-13)14-5-10(8)16-11(9)15-4-6/h1-2,4-5H,(H,15,16).
What are the key properties of 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 273.09 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).