3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene

C14H19ClN2 — CID 134155579

IUPAC3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene
SMILESClc1cccc2c1N1CCCNCCC1CC2
InChIInChI=1S/C14H19ClN2/c15-13-4-1-3-11-5-6-12-7-9-16-8-2-10-17(12)14(11)13/h1,3-4,12,16H,2,5-10H2
InChIKeyUAPJPSLLIFFBKM-UHFFFAOYSA-N
MW250.77 g/mol
LogP2.84
Rot. Bonds

About 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene

3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene (PubChem CID 134155579) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene.

Molecular Properties

Compound Name3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene
PubChem CID134155579
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene
SMILESClc1cccc2c1N1CCCNCCC1CC2
InChIInChI=1S/C14H19ClN2/c15-13-4-1-3-11-5-6-12-7-9-16-8-2-10-17(12)14(11)13/h1,3-4,12,16H,2,5-10H2
InChIKeyUAPJPSLLIFFBKM-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene?
The IUPAC name of 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene (CID 134155579) is 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene.
What is the SMILES notation for 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene?
The canonical SMILES for 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene is Clc1cccc2c1N1CCCNCCC1CC2.
What is the InChIKey of 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene?
The InChIKey is UAPJPSLLIFFBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c15-13-4-1-3-11-5-6-12-7-9-16-8-2-10-17(12)14(11)13/h1,3-4,12,16H,2,5-10H2.
What are the key properties of 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene?
3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene has a molecular weight of 250.77 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,13-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene is sourced from PubChem (CID 134155579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).