2,7-dichlorocyclohepta-2,6-dien-1-imine

C7H7Cl2N — CID 123325878

IUPAC2,7-dichlorocyclohepta-2,6-dien-1-imine
SMILES[H]N=C1C(Cl)=CCCC=C1Cl
InChIInChI=1S/C7H7Cl2N/c8-5-3-1-2-4-6(9)7(5)10/h3-4,10H,1-2H2
InChIKeyJISBCSYVHXFFAI-UHFFFAOYSA-N
MW176.05 g/mol
LogP3.05
Rot. Bonds

About 2,7-dichlorocyclohepta-2,6-dien-1-imine

2,7-dichlorocyclohepta-2,6-dien-1-imine (PubChem CID 123325878) has the molecular formula C7H7Cl2N and a molecular weight of 176.05 g/mol. Its IUPAC name is 2,7-dichlorocyclohepta-2,6-dien-1-imine.

Molecular Properties

Compound Name2,7-dichlorocyclohepta-2,6-dien-1-imine
PubChem CID123325878
Molecular FormulaC7H7Cl2N
Molecular Weight176.05 g/mol
Exact Mass175.00
IUPAC Name2,7-dichlorocyclohepta-2,6-dien-1-imine
SMILES[H]N=C1C(Cl)=CCCC=C1Cl
InChIInChI=1S/C7H7Cl2N/c8-5-3-1-2-4-6(9)7(5)10/h3-4,10H,1-2H2
InChIKeyJISBCSYVHXFFAI-UHFFFAOYSA-N
XLogP3.05
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.05
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-chloro-4-iminopent-2-enimidoyl chloride
CID 144816644
3,5-Dichlorocyclohexa-2,5-dien-1-imine
CID 85634482

Frequently Asked Questions

What is the IUPAC name of 2,7-dichlorocyclohepta-2,6-dien-1-imine?
The IUPAC name of 2,7-dichlorocyclohepta-2,6-dien-1-imine (CID 123325878) is 2,7-dichlorocyclohepta-2,6-dien-1-imine.
What is the SMILES notation for 2,7-dichlorocyclohepta-2,6-dien-1-imine?
The canonical SMILES for 2,7-dichlorocyclohepta-2,6-dien-1-imine is [H]N=C1C(Cl)=CCCC=C1Cl.
What is the InChIKey of 2,7-dichlorocyclohepta-2,6-dien-1-imine?
The InChIKey is JISBCSYVHXFFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2N/c8-5-3-1-2-4-6(9)7(5)10/h3-4,10H,1-2H2.
What are the key properties of 2,7-dichlorocyclohepta-2,6-dien-1-imine?
2,7-dichlorocyclohepta-2,6-dien-1-imine has a molecular weight of 176.05 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichlorocyclohepta-2,6-dien-1-imine is sourced from PubChem (CID 123325878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).