3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride

C13H15Cl2N — CID 164900472

IUPAC3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride
SMILESCC(C)N1C2C=CC1c1c(Cl)cccc12.Cl
InChIInChI=1S/C13H14ClN.ClH/c1-8(2)15-11-6-7-12(15)13-9(11)4-3-5-10(13)14;/h3-8,11-12H,1-2H3;1H
InChIKeyOCRDOWPYDKFTJW-UHFFFAOYSA-N
MW256.18 g/mol
LogP4.14
Rot. Bonds1

About 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride

3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride (PubChem CID 164900472) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride.

Molecular Properties

Compound Name3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride
PubChem CID164900472
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC Name3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride
SMILESCC(C)N1C2C=CC1c1c(Cl)cccc12.Cl
InChIInChI=1S/C13H14ClN.ClH/c1-8(2)15-11-6-7-12(15)13-9(11)4-3-5-10(13)14;/h3-8,11-12H,1-2H3;1H
InChIKeyOCRDOWPYDKFTJW-UHFFFAOYSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride?
The IUPAC name of 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride (CID 164900472) is 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride.
What is the SMILES notation for 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride?
The canonical SMILES for 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride is CC(C)N1C2C=CC1c1c(Cl)cccc12.Cl.
What is the InChIKey of 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride?
The InChIKey is OCRDOWPYDKFTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN.ClH/c1-8(2)15-11-6-7-12(15)13-9(11)4-3-5-10(13)14;/h3-8,11-12H,1-2H3;1H.
What are the key properties of 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride?
3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride has a molecular weight of 256.18 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;hydrochloride is sourced from PubChem (CID 164900472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).