1,3-diazabicyclo[3.1.1]heptane

C5H10N2 — CID 166010668

IUPAC1,3-diazabicyclo[3.1.1]heptane
SMILESC1NCN2CC1C2
InChIInChI=1S/C5H10N2/c1-5-2-7(3-5)4-6-1/h5-6H,1-4H2
InChIKeyPWHFXNUPVYPYHE-UHFFFAOYSA-N
MW98.15 g/mol
LogP-0.52
Rot. Bonds

About 1,3-diazabicyclo[3.1.1]heptane

1,3-diazabicyclo[3.1.1]heptane (PubChem CID 166010668) has the molecular formula C5H10N2 and a molecular weight of 98.15 g/mol. Its IUPAC name is 1,3-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1,3-diazabicyclo[3.1.1]heptane
PubChem CID166010668
Molecular FormulaC5H10N2
Molecular Weight98.15 g/mol
Exact Mass98.08
IUPAC Name1,3-diazabicyclo[3.1.1]heptane
SMILESC1NCN2CC1C2
InChIInChI=1S/C5H10N2/c1-5-2-7(3-5)4-6-1/h5-6H,1-4H2
InChIKeyPWHFXNUPVYPYHE-UHFFFAOYSA-N
XLogP-0.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-diazabicyclo[4.1.1]octane
CID 89183759
1,3-diazabicyclo[5.1.1]nonane
CID 140866985
1-amino-1,3-diazinan-5-ol
CID 146411797
N-[(5S,7R)-7-methyl-1,3-diazabicyclo[3.3.1]nonan-6-yl]acetamide
CID 118136911
3-azabicyclo[3.2.2]nonane
CID 9240
3-(1-methylazetidin-3-yl)-3,7-diazabicyclo[3.3.1]nonane
CID 170375113
1,4-diazabicyclo[4.2.2]decane
CID 19908218
N-methyl-1-azatricyclo[3.3.1.13,7]decan-4-amine
CID 67501119
3-(azetidin-3-yl)-3-azabicyclo[3.2.1]octane
CID 138958511
2-methyl-1,4-diazabicyclo[4.3.1]decane
CID 82416465
(3R,5R)-1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile
CID 129382347
8-tert-butyl-3,8-diazabicyclo[4.3.1]decane
CID 123454359

Frequently Asked Questions

What is the IUPAC name of 1,3-diazabicyclo[3.1.1]heptane?
The IUPAC name of 1,3-diazabicyclo[3.1.1]heptane (CID 166010668) is 1,3-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 1,3-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 1,3-diazabicyclo[3.1.1]heptane is C1NCN2CC1C2.
What is the InChIKey of 1,3-diazabicyclo[3.1.1]heptane?
The InChIKey is PWHFXNUPVYPYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2/c1-5-2-7(3-5)4-6-1/h5-6H,1-4H2.
What are the key properties of 1,3-diazabicyclo[3.1.1]heptane?
1,3-diazabicyclo[3.1.1]heptane has a molecular weight of 98.15 g/mol, XLogP of -0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 166010668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).