2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene

C8H8ClN — CID 91013283

IUPAC2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCCC1=CC=C=CC(Cl)=N1
InChIInChI=1S/C8H8ClN/c1-2-7-5-3-4-6-8(9)10-7/h3,5-6H,2H2,1H3
InChIKeyCSLBRSXYVVOZSA-UHFFFAOYSA-N
MW153.61 g/mol
LogP2.64
Rot. Bonds1

About 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene

2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 91013283) has the molecular formula C8H8ClN and a molecular weight of 153.61 g/mol. Its IUPAC name is 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID91013283
Molecular FormulaC8H8ClN
Molecular Weight153.61 g/mol
Exact Mass153.03
IUPAC Name2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCCC1=CC=C=CC(Cl)=N1
InChIInChI=1S/C8H8ClN/c1-2-7-5-3-4-6-8(9)10-7/h3,5-6H,2H2,1H3
InChIKeyCSLBRSXYVVOZSA-UHFFFAOYSA-N
XLogP2.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene (CID 91013283) is 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene is CCC1=CC=C=CC(Cl)=N1.
What is the InChIKey of 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is CSLBRSXYVVOZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN/c1-2-7-5-3-4-6-8(9)10-7/h3,5-6H,2H2,1H3.
What are the key properties of 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene?
2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene has a molecular weight of 153.61 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-ethyl-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 91013283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).