3,7-dioxo-1,4-diazepane-5-carboxylic acid

C6H8N2O4 — CID 69050317

IUPAC3,7-dioxo-1,4-diazepane-5-carboxylic acid
SMILESO=C1CC(C(=O)O)NC(=O)CN1
InChIInChI=1S/C6H8N2O4/c9-4-1-3(6(11)12)8-5(10)2-7-4/h3H,1-2H2,(H,7,9)(H,8,10)(H,11,12)
InChIKeyRGCDREJCTDPEHP-UHFFFAOYSA-N
MW172.14 g/mol
LogP-1.92
Rot. Bonds1

About 3,7-dioxo-1,4-diazepane-5-carboxylic acid

3,7-dioxo-1,4-diazepane-5-carboxylic acid (PubChem CID 69050317) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is 3,7-dioxo-1,4-diazepane-5-carboxylic acid.

Molecular Properties

Compound Name3,7-dioxo-1,4-diazepane-5-carboxylic acid
PubChem CID69050317
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Name3,7-dioxo-1,4-diazepane-5-carboxylic acid
SMILESO=C1CC(C(=O)O)NC(=O)CN1
InChIInChI=1S/C6H8N2O4/c9-4-1-3(6(11)12)8-5(10)2-7-4/h3H,1-2H2,(H,7,9)(H,8,10)(H,11,12)
InChIKeyRGCDREJCTDPEHP-UHFFFAOYSA-N
XLogP-1.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dioxo-1,4-diazepane-5-carboxylic acid?
The IUPAC name of 3,7-dioxo-1,4-diazepane-5-carboxylic acid (CID 69050317) is 3,7-dioxo-1,4-diazepane-5-carboxylic acid.
What is the SMILES notation for 3,7-dioxo-1,4-diazepane-5-carboxylic acid?
The canonical SMILES for 3,7-dioxo-1,4-diazepane-5-carboxylic acid is O=C1CC(C(=O)O)NC(=O)CN1.
What is the InChIKey of 3,7-dioxo-1,4-diazepane-5-carboxylic acid?
The InChIKey is RGCDREJCTDPEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c9-4-1-3(6(11)12)8-5(10)2-7-4/h3H,1-2H2,(H,7,9)(H,8,10)(H,11,12).
What are the key properties of 3,7-dioxo-1,4-diazepane-5-carboxylic acid?
3,7-dioxo-1,4-diazepane-5-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dioxo-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 69050317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).