6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one

C6H11N3O — CID 89029119

IUPAC6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one
SMILESCC1C2NC(=O)NC1C2N
InChIInChI=1S/C6H11N3O/c1-2-4-3(7)5(2)9-6(10)8-4/h2-5H,7H2,1H3,(H2,8,9,10)
InChIKeyKVBHUGLGKRHBBV-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.99
Rot. Bonds

About 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one

6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one (PubChem CID 89029119) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one
PubChem CID89029119
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one
SMILESCC1C2NC(=O)NC1C2N
InChIInChI=1S/C6H11N3O/c1-2-4-3(7)5(2)9-6(10)8-4/h2-5H,7H2,1H3,(H2,8,9,10)
InChIKeyKVBHUGLGKRHBBV-UHFFFAOYSA-N
XLogP-0.99
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one?
The IUPAC name of 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one (CID 89029119) is 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one?
The canonical SMILES for 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one is CC1C2NC(=O)NC1C2N.
What is the InChIKey of 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one?
The InChIKey is KVBHUGLGKRHBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-2-4-3(7)5(2)9-6(10)8-4/h2-5H,7H2,1H3,(H2,8,9,10).
What are the key properties of 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one?
6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one has a molecular weight of 141.17 g/mol, XLogP of -0.99, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 89029119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).