(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane

C6H12N2 — CID 11029795

IUPAC(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C6H12N2/c1-8-4-5-2-6(8)3-7-5/h5-7H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyYFDRYBUJCGOYCQ-WDSKDSINSA-N
MW112.18 g/mol
LogP-0.34
Rot. Bonds

About (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 11029795) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID11029795
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C6H12N2/c1-8-4-5-2-6(8)3-7-5/h5-7H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyYFDRYBUJCGOYCQ-WDSKDSINSA-N
XLogP-0.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 11029795) is (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is YFDRYBUJCGOYCQ-WDSKDSINSA-N. The full InChI is InChI=1S/C6H12N2/c1-8-4-5-2-6(8)3-7-5/h5-7H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 112.18 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 11029795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).