3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C13H17ClN2 — CID 87292593

IUPAC3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCC(C)c1nnc(Cl)c2c1C1CCC2CC1
InChIInChI=1S/C13H17ClN2/c1-7(2)12-10-8-3-5-9(6-4-8)11(10)13(14)16-15-12/h7-9H,3-6H2,1-2H3
InChIKeyMHIBEILPWRGASD-UHFFFAOYSA-N
MW236.75 g/mol
LogP4.01
Rot. Bonds1

About 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 87292593) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID87292593
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCC(C)c1nnc(Cl)c2c1C1CCC2CC1
InChIInChI=1S/C13H17ClN2/c1-7(2)12-10-8-3-5-9(6-4-8)11(10)13(14)16-15-12/h7-9H,3-6H2,1-2H3
InChIKeyMHIBEILPWRGASD-UHFFFAOYSA-N
XLogP4.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 87292593) is 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is CC(C)c1nnc(Cl)c2c1C1CCC2CC1.
What is the InChIKey of 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is MHIBEILPWRGASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-7(2)12-10-8-3-5-9(6-4-8)11(10)13(14)16-15-12/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 236.75 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-propan-2-yl-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 87292593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).