3,4-di(propan-2-yl)-1,2,3,5-tetrazepine

C9H16N4 — CID 58763182

IUPAC3,4-di(propan-2-yl)-1,2,3,5-tetrazepine
SMILESCC(C)C1=NC=CN=NN1C(C)C
InChIInChI=1S/C9H16N4/c1-7(2)9-10-5-6-11-12-13(9)8(3)4/h5-8H,1-4H3
InChIKeyMRALLUHTNFGRAK-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds2

About 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine

3,4-di(propan-2-yl)-1,2,3,5-tetrazepine (PubChem CID 58763182) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine.

Molecular Properties

Compound Name3,4-di(propan-2-yl)-1,2,3,5-tetrazepine
PubChem CID58763182
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3,4-di(propan-2-yl)-1,2,3,5-tetrazepine
SMILESCC(C)C1=NC=CN=NN1C(C)C
InChIInChI=1S/C9H16N4/c1-7(2)9-10-5-6-11-12-13(9)8(3)4/h5-8H,1-4H3
InChIKeyMRALLUHTNFGRAK-UHFFFAOYSA-N
XLogP2.60
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine?
The IUPAC name of 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine (CID 58763182) is 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine.
What is the SMILES notation for 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine?
The canonical SMILES for 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine is CC(C)C1=NC=CN=NN1C(C)C.
What is the InChIKey of 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine?
The InChIKey is MRALLUHTNFGRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-7(2)9-10-5-6-11-12-13(9)8(3)4/h5-8H,1-4H3.
What are the key properties of 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine?
3,4-di(propan-2-yl)-1,2,3,5-tetrazepine has a molecular weight of 180.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)-1,2,3,5-tetrazepine is sourced from PubChem (CID 58763182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).