2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne

C18H15N — CID 139373276

IUPAC2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
SMILESC=C(C)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C18H15N/c1-14(2)19-13-17-9-4-3-7-15(17)11-12-16-8-5-6-10-18(16)19/h3-10H,1,13H2,2H3
InChIKeyVIAJTDBZDIZNNT-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.94
Rot. Bonds1

About 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne

2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne (PubChem CID 139373276) has the molecular formula C18H15N and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne.

Molecular Properties

Compound Name2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
PubChem CID139373276
Molecular FormulaC18H15N
Molecular Weight245.32 g/mol
Exact Mass245.12
IUPAC Name2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
SMILESC=C(C)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C18H15N/c1-14(2)19-13-17-9-4-3-7-15(17)11-12-16-8-5-6-10-18(16)19/h3-10H,1,13H2,2H3
InChIKeyVIAJTDBZDIZNNT-UHFFFAOYSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
The IUPAC name of 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne (CID 139373276) is 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne.
What is the SMILES notation for 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
The canonical SMILES for 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne is C=C(C)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
The InChIKey is VIAJTDBZDIZNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N/c1-14(2)19-13-17-9-4-3-7-15(17)11-12-16-8-5-6-10-18(16)19/h3-10H,1,13H2,2H3.
What are the key properties of 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne has a molecular weight of 245.32 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne is sourced from PubChem (CID 139373276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).