5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine

C7H14N2 — CID 12726071

IUPAC5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine
SMILESCC1=NCCNC(C)C1
InChIInChI=1S/C7H14N2/c1-6-5-7(2)9-4-3-8-6/h6,8H,3-5H2,1-2H3
InChIKeyHEGWOFVFYJFULY-UHFFFAOYSA-N
MW126.20 g/mol
LogP0.83
Rot. Bonds

About 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine

5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine (PubChem CID 12726071) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine.

Molecular Properties

Compound Name5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine
PubChem CID12726071
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine
SMILESCC1=NCCNC(C)C1
InChIInChI=1S/C7H14N2/c1-6-5-7(2)9-4-3-8-6/h6,8H,3-5H2,1-2H3
InChIKeyHEGWOFVFYJFULY-UHFFFAOYSA-N
XLogP0.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine?
The IUPAC name of 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine (CID 12726071) is 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine.
What is the SMILES notation for 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine?
The canonical SMILES for 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine is CC1=NCCNC(C)C1.
What is the InChIKey of 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine?
The InChIKey is HEGWOFVFYJFULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-6-5-7(2)9-4-3-8-6/h6,8H,3-5H2,1-2H3.
What are the key properties of 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine?
5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine has a molecular weight of 126.20 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine is sourced from PubChem (CID 12726071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).