2,4-dichloro-5,5-dimethyl-1,3-diazepine

C7H8Cl2N2 — CID 123180136

IUPAC2,4-dichloro-5,5-dimethyl-1,3-diazepine
SMILESCC1(C)C=CN=C(Cl)N=C1Cl
InChIInChI=1S/C7H8Cl2N2/c1-7(2)3-4-10-6(9)11-5(7)8/h3-4H,1-2H3
InChIKeyJGEVMPLUTGYVLM-UHFFFAOYSA-N
MW191.06 g/mol
LogP2.77
Rot. Bonds

About 2,4-dichloro-5,5-dimethyl-1,3-diazepine

2,4-dichloro-5,5-dimethyl-1,3-diazepine (PubChem CID 123180136) has the molecular formula C7H8Cl2N2 and a molecular weight of 191.06 g/mol. Its IUPAC name is 2,4-dichloro-5,5-dimethyl-1,3-diazepine.

Molecular Properties

Compound Name2,4-dichloro-5,5-dimethyl-1,3-diazepine
PubChem CID123180136
Molecular FormulaC7H8Cl2N2
Molecular Weight191.06 g/mol
Exact Mass190.01
IUPAC Name2,4-dichloro-5,5-dimethyl-1,3-diazepine
SMILESCC1(C)C=CN=C(Cl)N=C1Cl
InChIInChI=1S/C7H8Cl2N2/c1-7(2)3-4-10-6(9)11-5(7)8/h3-4H,1-2H3
InChIKeyJGEVMPLUTGYVLM-UHFFFAOYSA-N
XLogP2.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5,5-dimethyl-1,3-diazepine?
The IUPAC name of 2,4-dichloro-5,5-dimethyl-1,3-diazepine (CID 123180136) is 2,4-dichloro-5,5-dimethyl-1,3-diazepine.
What is the SMILES notation for 2,4-dichloro-5,5-dimethyl-1,3-diazepine?
The canonical SMILES for 2,4-dichloro-5,5-dimethyl-1,3-diazepine is CC1(C)C=CN=C(Cl)N=C1Cl.
What is the InChIKey of 2,4-dichloro-5,5-dimethyl-1,3-diazepine?
The InChIKey is JGEVMPLUTGYVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2/c1-7(2)3-4-10-6(9)11-5(7)8/h3-4H,1-2H3.
What are the key properties of 2,4-dichloro-5,5-dimethyl-1,3-diazepine?
2,4-dichloro-5,5-dimethyl-1,3-diazepine has a molecular weight of 191.06 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5,5-dimethyl-1,3-diazepine is sourced from PubChem (CID 123180136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).