2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene

C7H5Cl2N — CID 155237699

IUPAC2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene
SMILESCC1=NC(Cl)=CC(Cl)=C=C1
InChIInChI=1S/C7H5Cl2N/c1-5-2-3-6(8)4-7(9)10-5/h2,4H,1H3
InChIKeyCJKGTIZVFDPUIN-UHFFFAOYSA-N
MW174.03 g/mol
LogP2.82
Rot. Bonds

About 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene

2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene (PubChem CID 155237699) has the molecular formula C7H5Cl2N and a molecular weight of 174.03 g/mol. Its IUPAC name is 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Name2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene
PubChem CID155237699
Molecular FormulaC7H5Cl2N
Molecular Weight174.03 g/mol
Exact Mass172.98
IUPAC Name2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene
SMILESCC1=NC(Cl)=CC(Cl)=C=C1
InChIInChI=1S/C7H5Cl2N/c1-5-2-3-6(8)4-7(9)10-5/h2,4H,1H3
InChIKeyCJKGTIZVFDPUIN-UHFFFAOYSA-N
XLogP2.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.03
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(1-chloroethenyl)but-3-en-2-imine
CID 143794058

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene?
The IUPAC name of 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene (CID 155237699) is 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene is CC1=NC(Cl)=CC(Cl)=C=C1.
What is the InChIKey of 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene?
The InChIKey is CJKGTIZVFDPUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N/c1-5-2-3-6(8)4-7(9)10-5/h2,4H,1H3.
What are the key properties of 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene?
2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene has a molecular weight of 174.03 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 155237699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).