N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide

C8H11N5O4 — CID 141013219

IUPACN'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide
SMILES[H]/N=C(/N=C(\N)N1OC(=O)C=CC(=O)O1)N(C)C
InChIInChI=1S/C8H11N5O4/c1-12(2)7(9)11-8(10)13-16-5(14)3-4-6(15)17-13/h3-4H,1-2H3,(H3,9,10,11)
InChIKeyKWKUFYCMAVAWOB-UHFFFAOYSA-N
MW241.21 g/mol
LogP-1.41
Rot. Bonds

About N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide

N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide (PubChem CID 141013219) has the molecular formula C8H11N5O4 and a molecular weight of 241.21 g/mol. Its IUPAC name is N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide.

Molecular Properties

Compound NameN'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide
PubChem CID141013219
Molecular FormulaC8H11N5O4
Molecular Weight241.21 g/mol
Exact Mass241.08
IUPAC NameN'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide
SMILES[H]/N=C(/N=C(\N)N1OC(=O)C=CC(=O)O1)N(C)C
InChIInChI=1S/C8H11N5O4/c1-12(2)7(9)11-8(10)13-16-5(14)3-4-6(15)17-13/h3-4H,1-2H3,(H3,9,10,11)
InChIKeyKWKUFYCMAVAWOB-UHFFFAOYSA-N
XLogP-1.41
TPSA121.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide?
The IUPAC name of N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide (CID 141013219) is N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide.
What is the SMILES notation for N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide?
The canonical SMILES for N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide is [H]/N=C(/N=C(\N)N1OC(=O)C=CC(=O)O1)N(C)C.
What is the InChIKey of N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide?
The InChIKey is KWKUFYCMAVAWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O4/c1-12(2)7(9)11-8(10)13-16-5(14)3-4-6(15)17-13/h3-4H,1-2H3,(H3,9,10,11).
What are the key properties of N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide?
N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide has a molecular weight of 241.21 g/mol, XLogP of -1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N,N-dimethylcarbamimidoyl)-4,7-dioxo-1,3,2-dioxazepine-2-carboximidamide is sourced from PubChem (CID 141013219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).