2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene

C7H6ClN — CID 89031882

IUPAC2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=C=CC=CN=C1Cl
InChIInChI=1S/C7H6ClN/c1-6-4-2-3-5-9-7(6)8/h2-3,5H,1H3
InChIKeySBZUJVJSWXSEFJ-UHFFFAOYSA-N
MW139.58 g/mol
LogP2.25
Rot. Bonds

About 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene

2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 89031882) has the molecular formula C7H6ClN and a molecular weight of 139.58 g/mol. Its IUPAC name is 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID89031882
Molecular FormulaC7H6ClN
Molecular Weight139.58 g/mol
Exact Mass139.02
IUPAC Name2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=C=CC=CN=C1Cl
InChIInChI=1S/C7H6ClN/c1-6-4-2-3-5-9-7(6)8/h2-3,5H,1H3
InChIKeySBZUJVJSWXSEFJ-UHFFFAOYSA-N
XLogP2.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.58
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene (CID 89031882) is 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene is CC1=C=CC=CN=C1Cl.
What is the InChIKey of 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is SBZUJVJSWXSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN/c1-6-4-2-3-5-9-7(6)8/h2-3,5H,1H3.
What are the key properties of 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene?
2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene has a molecular weight of 139.58 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 89031882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).