7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid

C6H11N3O3 — CID 87353732

IUPAC7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid
SMILESO=C(O)N1CCN=C(NO)CC1
InChIInChI=1S/C6H11N3O3/c10-6(11)9-3-1-5(8-12)7-2-4-9/h12H,1-4H2,(H,7,8)(H,10,11)
InChIKeyUDMWUQYUUHJKMW-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.25
Rot. Bonds

About 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid

7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid (PubChem CID 87353732) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid
PubChem CID87353732
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid
SMILESO=C(O)N1CCN=C(NO)CC1
InChIInChI=1S/C6H11N3O3/c10-6(11)9-3-1-5(8-12)7-2-4-9/h12H,1-4H2,(H,7,8)(H,10,11)
InChIKeyUDMWUQYUUHJKMW-UHFFFAOYSA-N
XLogP-0.25
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid?
The IUPAC name of 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid (CID 87353732) is 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid.
What is the SMILES notation for 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid?
The canonical SMILES for 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid is O=C(O)N1CCN=C(NO)CC1.
What is the InChIKey of 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid?
The InChIKey is UDMWUQYUUHJKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c10-6(11)9-3-1-5(8-12)7-2-4-9/h12H,1-4H2,(H,7,8)(H,10,11).
What are the key properties of 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid?
7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of -0.25, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxyamino)-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylic acid is sourced from PubChem (CID 87353732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).