14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne

C15H10BrN — CID 164806550

IUPAC14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne
SMILESBrc1ccc2c(c1)CCc1cccnc1C#C2
InChIInChI=1S/C15H10BrN/c16-14-7-5-11-6-8-15-12(2-1-9-17-15)3-4-13(11)10-14/h1-2,5,7,9-10H,3-4H2
InChIKeyIBONKFBRMFOQGY-UHFFFAOYSA-N
MW284.16 g/mol
LogP3.34
Rot. Bonds

About 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne

14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne (PubChem CID 164806550) has the molecular formula C15H10BrN and a molecular weight of 284.16 g/mol. Its IUPAC name is 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne.

Molecular Properties

Compound Name14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne
PubChem CID164806550
Molecular FormulaC15H10BrN
Molecular Weight284.16 g/mol
Exact Mass283.00
IUPAC Name14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne
SMILESBrc1ccc2c(c1)CCc1cccnc1C#C2
InChIInChI=1S/C15H10BrN/c16-14-7-5-11-6-8-15-12(2-1-9-17-15)3-4-13(11)10-14/h1-2,5,7,9-10H,3-4H2
InChIKeyIBONKFBRMFOQGY-UHFFFAOYSA-N
XLogP3.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne
CID 164806532
5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne
CID 167628220
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8-bromo-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
CID 121379663
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CID 161015201
bis(6-bromoquinoline);hydrate
CID 174834691
(4-bromo-2-chlorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 115782129
(5-bromo-2-chlorophenyl)-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
CID 121191013
N-(5-bromo-2-iodophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 114259315
[5-bromo-2-[(3-chloro-2-pyridinyl)oxy]phenyl]methanamine
CID 83145645
5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
CID 145135614
3-bromo-6,7-dihydro-5H-benzo[c]fluorene
CID 157467140

Frequently Asked Questions

What is the IUPAC name of 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne?
The IUPAC name of 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne (CID 164806550) is 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne.
What is the SMILES notation for 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne?
The canonical SMILES for 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne is Brc1ccc2c(c1)CCc1cccnc1C#C2.
What is the InChIKey of 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne?
The InChIKey is IBONKFBRMFOQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN/c16-14-7-5-11-6-8-15-12(2-1-9-17-15)3-4-13(11)10-14/h1-2,5,7,9-10H,3-4H2.
What are the key properties of 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne?
14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne has a molecular weight of 284.16 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne is sourced from PubChem (CID 164806550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).