7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C15H17N — CID 58545386

IUPAC7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESC=C=Cc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C15H17N/c1-2-5-12-10-13-6-3-8-16-9-4-7-14(11-12)15(13)16/h5,10-11H,1,3-4,6-9H2
InChIKeyIPHNDJCETGEQCU-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.18
Rot. Bonds1

About 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 58545386) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID58545386
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC Name7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESC=C=Cc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C15H17N/c1-2-5-12-10-13-6-3-8-16-9-4-7-14(11-12)15(13)16/h5,10-11H,1,3-4,6-9H2
InChIKeyIPHNDJCETGEQCU-UHFFFAOYSA-N
XLogP3.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]methanimine
CID 21029087
7-[(E)-prop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70142085
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrobromide
CID 21161176
7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138
2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile
CID 100943340
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 20627405
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile
CID 116993440
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
1-(2-methyl-4-propa-1,2-dienylphenyl)pyrrolidine
CID 126593568
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 123992202
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one
CID 139475690

Frequently Asked Questions

What is the IUPAC name of 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 58545386) is 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is C=C=Cc1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is IPHNDJCETGEQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N/c1-2-5-12-10-13-6-3-8-16-9-4-7-14(11-12)15(13)16/h5,10-11H,1,3-4,6-9H2.
What are the key properties of 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 211.31 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 58545386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).