5-amino-1,4-diazepine-1-carboxylic acid

C6H7N3O2 — CID 91322754

IUPAC5-amino-1,4-diazepine-1-carboxylic acid
SMILESNC1=NC=CN(C(=O)O)C=C1
InChIInChI=1S/C6H7N3O2/c7-5-1-3-9(6(10)11)4-2-8-5/h1-4H,(H2,7,8)(H,10,11)
InChIKeyQWISYHZSFZVVRY-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.32
Rot. Bonds

About 5-amino-1,4-diazepine-1-carboxylic acid

5-amino-1,4-diazepine-1-carboxylic acid (PubChem CID 91322754) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 5-amino-1,4-diazepine-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-1,4-diazepine-1-carboxylic acid
PubChem CID91322754
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name5-amino-1,4-diazepine-1-carboxylic acid
SMILESNC1=NC=CN(C(=O)O)C=C1
InChIInChI=1S/C6H7N3O2/c7-5-1-3-9(6(10)11)4-2-8-5/h1-4H,(H2,7,8)(H,10,11)
InChIKeyQWISYHZSFZVVRY-UHFFFAOYSA-N
XLogP0.32
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,4-diazepine-1-carboxylic acid?
The IUPAC name of 5-amino-1,4-diazepine-1-carboxylic acid (CID 91322754) is 5-amino-1,4-diazepine-1-carboxylic acid.
What is the SMILES notation for 5-amino-1,4-diazepine-1-carboxylic acid?
The canonical SMILES for 5-amino-1,4-diazepine-1-carboxylic acid is NC1=NC=CN(C(=O)O)C=C1.
What is the InChIKey of 5-amino-1,4-diazepine-1-carboxylic acid?
The InChIKey is QWISYHZSFZVVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c7-5-1-3-9(6(10)11)4-2-8-5/h1-4H,(H2,7,8)(H,10,11).
What are the key properties of 5-amino-1,4-diazepine-1-carboxylic acid?
5-amino-1,4-diazepine-1-carboxylic acid has a molecular weight of 153.14 g/mol, XLogP of 0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,4-diazepine-1-carboxylic acid is sourced from PubChem (CID 91322754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).