7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride

C13H14Cl3NO — CID 22153464

About 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride

7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride (PubChem CID 22153464) has the molecular formula C13H14Cl3NO and a molecular weight of 306.62 g/mol. Its IUPAC name is 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride.

Molecular Properties

• Compound Name: 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride
• PubChem CID: 22153464
• Molecular Formula: C13H14Cl3NO
• Molecular Weight: 306.62 g/mol
• Exact Mass: 305.01
• IUPAC Name: 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride
• SMILES: CN1CCc2c(Cl)ccc3oc(CCl)c(c23)C1.Cl
• InChI: InChI=1S/C13H13Cl2NO.ClH/c1-16-5-4-8-10(15)2-3-11-13(8)9(7-16)12(6-14)17-11;/h2-3H,4-7H2,1H3;1H
• InChIKey: RNXGDFJBWNDIEJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride?

The IUPAC name of 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride (CID 22153464) is 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride.

What is the SMILES notation for 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride?

The canonical SMILES for 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride is CN1CCc2c(Cl)ccc3oc(CCl)c(c23)C1.Cl.

What is the InChIKey of 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride?

The InChIKey is RNXGDFJBWNDIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO.ClH/c1-16-5-4-8-10(15)2-3-11-13(8)9(7-16)12(6-14)17-11;/h2-3H,4-7H2,1H3;1H.

What are the key properties of 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride?

7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride has a molecular weight of 306.62 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(chloromethyl)-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;hydrochloride is sourced from PubChem (CID 22153464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).