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

C15H10IN — CID 164806532

IUPAC14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne
SMILESIc1ccc2c(c1)CCc1cccnc1C#C2
InChIInChI=1S/C15H10IN/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
InChIKeyAHKQPMCARPEDOW-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.18
Rot. Bonds

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

14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne (PubChem CID 164806532) has the molecular formula C15H10IN and a molecular weight of 331.16 g/mol. Its IUPAC name is 14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne.

Molecular Properties

Compound Name14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne
PubChem CID164806532
Molecular FormulaC15H10IN
Molecular Weight331.16 g/mol
Exact Mass330.99
IUPAC Name14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne
SMILESIc1ccc2c(c1)CCc1cccnc1C#C2
InChIInChI=1S/C15H10IN/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
InChIKeyAHKQPMCARPEDOW-UHFFFAOYSA-N
XLogP3.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne?
The IUPAC name of 14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne (CID 164806532) is 14-iodo-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-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne?
The canonical SMILES for 14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne is Ic1ccc2c(c1)CCc1cccnc1C#C2.
What is the InChIKey of 14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne?
The InChIKey is AHKQPMCARPEDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN/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-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne?
14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne has a molecular weight of 331.16 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne is sourced from PubChem (CID 164806532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).