4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide

C8H10N6O2 — CID 159815803

IUPAC4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide
SMILESN#CC1CN1C(N)=O.NC1=NC(=O)N2CC12
InChIInChI=1S/2C4H5N3O/c5-3-2-1-7(2)4(8)6-3;5-1-3-2-7(3)4(6)8/h2H,1H2,(H2,5,6,8);3H,2H2,(H2,6,8)
InChIKeyNLPIOWXTGBBORF-UHFFFAOYSA-N
MW222.21 g/mol
LogP-1.57
Rot. Bonds

About 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide

4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide (PubChem CID 159815803) has the molecular formula C8H10N6O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide.

Molecular Properties

Compound Name4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide
PubChem CID159815803
Molecular FormulaC8H10N6O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide
SMILESN#CC1CN1C(N)=O.NC1=NC(=O)N2CC12
InChIInChI=1S/2C4H5N3O/c5-3-2-1-7(2)4(8)6-3;5-1-3-2-7(3)4(6)8/h2H,1H2,(H2,5,6,8);3H,2H2,(H2,6,8)
InChIKeyNLPIOWXTGBBORF-UHFFFAOYSA-N
XLogP-1.57
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide with MolForge

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Related Compounds

4-(2-cyanoaziridin-1-yl)-4-oxobutanamide
CID 23461500
5-cyano-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 130660787
1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione
CID 88772039
2-chloroethyl 2-cyanoaziridine-1-carboxylate
CID 20507096
2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide
CID 21161984
6-amino-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 170219006
1-(naphthalene-2-carbonyl)aziridine-2-carbonitrile
CID 23461432
1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile
CID 23461581
2-cyano-N-(furan-2-carbonyl)aziridine-1-carboxamide
CID 21161921
1-(3-ethoxypropanoyl)aziridine-2-carbonitrile
CID 23461534
2-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide
CID 88775725
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide
CID 23461544

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide?
The IUPAC name of 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide (CID 159815803) is 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide.
What is the SMILES notation for 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide?
The canonical SMILES for 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide is N#CC1CN1C(N)=O.NC1=NC(=O)N2CC12.
What is the InChIKey of 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide?
The InChIKey is NLPIOWXTGBBORF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5N3O/c5-3-2-1-7(2)4(8)6-3;5-1-3-2-7(3)4(6)8/h2H,1H2,(H2,5,6,8);3H,2H2,(H2,6,8).
What are the key properties of 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide?
4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide has a molecular weight of 222.21 g/mol, XLogP of -1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one;2-cyanoaziridine-1-carboxamide is sourced from PubChem (CID 159815803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).