7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

C12H12ClN — CID 71560917

IUPAC7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESClc1ccc2[nH]cc3c2c1CCCC3
InChIInChI=1S/C12H12ClN/c13-10-5-6-11-12-8(7-14-11)3-1-2-4-9(10)12/h5-7,14H,1-4H2
InChIKeyJNTSACKCPBYOSU-UHFFFAOYSA-N
MW205.69 g/mol
LogP3.70
Rot. Bonds

About 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 71560917) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID71560917
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESClc1ccc2[nH]cc3c2c1CCCC3
InChIInChI=1S/C12H12ClN/c13-10-5-6-11-12-8(7-14-11)3-1-2-4-9(10)12/h5-7,14H,1-4H2
InChIKeyJNTSACKCPBYOSU-UHFFFAOYSA-N
XLogP3.70
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 71560917) is 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is Clc1ccc2[nH]cc3c2c1CCCC3.
What is the InChIKey of 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is JNTSACKCPBYOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN/c13-10-5-6-11-12-8(7-14-11)3-1-2-4-9(10)12/h5-7,14H,1-4H2.
What are the key properties of 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 205.69 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 71560917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).