2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene

C7H5Cl2N — CID 89343835

IUPAC2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene
SMILESCC1=C=CN=C(Cl)C=C1Cl
InChIInChI=1S/C7H5Cl2N/c1-5-2-3-10-7(9)4-6(5)8/h3-4H,1H3
InChIKeyMUKWBYLMJWTBHU-UHFFFAOYSA-N
MW174.03 g/mol
LogP2.82
Rot. Bonds

About 2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene

2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene (PubChem CID 89343835) has the molecular formula C7H5Cl2N and a molecular weight of 174.03 g/mol. Its IUPAC name is 2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene.

Molecular Properties

Compound Name2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene
PubChem CID89343835
Molecular FormulaC7H5Cl2N
Molecular Weight174.03 g/mol
Exact Mass172.98
IUPAC Name2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene
SMILESCC1=C=CN=C(Cl)C=C1Cl
InChIInChI=1S/C7H5Cl2N/c1-5-2-3-10-7(9)4-6(5)8/h3-4H,1H3
InChIKeyMUKWBYLMJWTBHU-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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene?
The IUPAC name of 2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene (CID 89343835) is 2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene.
What is the SMILES notation for 2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene?
The canonical SMILES for 2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene is CC1=C=CN=C(Cl)C=C1Cl.
What is the InChIKey of 2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene?
The InChIKey is MUKWBYLMJWTBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N/c1-5-2-3-10-7(9)4-6(5)8/h3-4H,1H3.
What are the key properties of 2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-tetraene?
2,4-dichloro-5-methyl-1-azacyclohepta-1,3,5,6-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-5-methyl-1-azacyclohepta-1,3,5,6-tetraene is sourced from PubChem (CID 89343835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).