(1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile

C8H8N4O4 — CID 98536402

IUPAC(1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile
SMILESCN1C(=O)N(C)[C@@]2(C#N)C[C@]2([N+](=O)[O-])C1=O
InChIInChI=1S/C8H8N4O4/c1-10-5(13)8(12(15)16)3-7(8,4-9)11(2)6(10)14/h3H2,1-2H3/t7-,8+/m1/s1
InChIKeyYAIVJIIEVSTRGF-SFYZADRCSA-N
MW224.18 g/mol
LogP-0.81
Rot. Bonds1

About (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile

(1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile (PubChem CID 98536402) has the molecular formula C8H8N4O4 and a molecular weight of 224.18 g/mol. Its IUPAC name is (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile.

Molecular Properties

Compound Name(1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile
PubChem CID98536402
Molecular FormulaC8H8N4O4
Molecular Weight224.18 g/mol
Exact Mass224.05
IUPAC Name(1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile
SMILESCN1C(=O)N(C)[C@@]2(C#N)C[C@]2([N+](=O)[O-])C1=O
InChIInChI=1S/C8H8N4O4/c1-10-5(13)8(12(15)16)3-7(8,4-9)11(2)6(10)14/h3H2,1-2H3/t7-,8+/m1/s1
InChIKeyYAIVJIIEVSTRGF-SFYZADRCSA-N
XLogP-0.81
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile?
The IUPAC name of (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile (CID 98536402) is (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile.
What is the SMILES notation for (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile?
The canonical SMILES for (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile is CN1C(=O)N(C)[C@@]2(C#N)C[C@]2([N+](=O)[O-])C1=O.
What is the InChIKey of (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile?
The InChIKey is YAIVJIIEVSTRGF-SFYZADRCSA-N. The full InChI is InChI=1S/C8H8N4O4/c1-10-5(13)8(12(15)16)3-7(8,4-9)11(2)6(10)14/h3H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile?
(1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile has a molecular weight of 224.18 g/mol, XLogP of -0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile is sourced from PubChem (CID 98536402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).