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

C6H4ClN — CID 86126787

IUPAC4-chloro-1-azacyclohepta-2,4,6,7-tetraene
SMILESClC1=CC=C=NC=C1
InChIInChI=1S/C6H4ClN/c7-6-2-1-4-8-5-3-6/h1-3,5H
InChIKeyKBOJTZUGWKRPKA-UHFFFAOYSA-N
MW125.56 g/mol
LogP1.86
Rot. Bonds

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

4-chloro-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 86126787) has the molecular formula C6H4ClN and a molecular weight of 125.56 g/mol. Its IUPAC name is 4-chloro-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name4-chloro-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID86126787
Molecular FormulaC6H4ClN
Molecular Weight125.56 g/mol
Exact Mass125.00
IUPAC Name4-chloro-1-azacyclohepta-2,4,6,7-tetraene
SMILESClC1=CC=C=NC=C1
InChIInChI=1S/C6H4ClN/c7-6-2-1-4-8-5-3-6/h1-3,5H
InChIKeyKBOJTZUGWKRPKA-UHFFFAOYSA-N
XLogP1.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.56
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Azacyclohepta-1,2,4,6-tetraene
CID 20782815
4-Fluoro-1-azacyclohepta-2,4,6,7-tetraene
CID 71331629
3-Fluoro-1-azacyclohepta-1,2,4,6-tetraene
CID 85678145
2-Chloro-1-azacyclohepta-1,3,4,6-tetraene
CID 91547907
N-[(1Z,3E)-3-chloropenta-1,3-dienyl]methanimine
CID 138623357
N-[(1Z,3E)-4-chloropenta-1,3-dienyl]methanimine
CID 139565221
1-Azacyclohepta-2,4,6,7-tetraene;hydroiodide
CID 173593715
(3E)-2,6-dichloroazocine
CID 173711577
2-Chloroazocine
CID 175414598

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 4-chloro-1-azacyclohepta-2,4,6,7-tetraene (CID 86126787) is 4-chloro-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 4-chloro-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 4-chloro-1-azacyclohepta-2,4,6,7-tetraene is ClC1=CC=C=NC=C1.
What is the InChIKey of 4-chloro-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is KBOJTZUGWKRPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN/c7-6-2-1-4-8-5-3-6/h1-3,5H.
What are the key properties of 4-chloro-1-azacyclohepta-2,4,6,7-tetraene?
4-chloro-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 125.56 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 86126787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).