(1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C6H9N3O — CID 98084345

IUPAC(1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCN1N=C(N)[C@H]2C[C@@H]2C1=O
InChIInChI=1S/C6H9N3O/c1-9-6(10)4-2-3(4)5(7)8-9/h3-4H,2H2,1H3,(H2,7,8)/t3-,4-/m0/s1
InChIKeyABNOILPTSWKDTL-IMJSIDKUSA-N
MW139.16 g/mol
LogP-0.63
Rot. Bonds

About (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

(1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 98084345) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name(1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID98084345
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name(1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCN1N=C(N)[C@H]2C[C@@H]2C1=O
InChIInChI=1S/C6H9N3O/c1-9-6(10)4-2-3(4)5(7)8-9/h3-4H,2H2,1H3,(H2,7,8)/t3-,4-/m0/s1
InChIKeyABNOILPTSWKDTL-IMJSIDKUSA-N
XLogP-0.63
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 114419200
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanehydrazide
CID 64830040
2-methyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 20801972
5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one
CID 83857034
3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107861617
(2R,6S,8S,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;(2S,6R,8R,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 160896047
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide
CID 61123583
3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 61032116
(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129497775
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 148604993
(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
CID 98127168

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 98084345) is (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is CN1N=C(N)[C@H]2C[C@@H]2C1=O.
What is the InChIKey of (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is ABNOILPTSWKDTL-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H9N3O/c1-9-6(10)4-2-3(4)5(7)8-9/h3-4H,2H2,1H3,(H2,7,8)/t3-,4-/m0/s1.
What are the key properties of (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
(1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 139.16 g/mol, XLogP of -0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 98084345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).