5H-1,3-diazepine-4-carboxylic acid

C6H6N2O2 — CID 69121664

IUPAC5H-1,3-diazepine-4-carboxylic acid
SMILESO=C(O)C1=NC=NC=CC1
InChIInChI=1S/C6H6N2O2/c9-6(10)5-2-1-3-7-4-8-5/h1,3-4H,2H2,(H,9,10)
InChIKeyKTHHJFOCJVGXIY-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.46
Rot. Bonds1

About 5H-1,3-diazepine-4-carboxylic acid

5H-1,3-diazepine-4-carboxylic acid (PubChem CID 69121664) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 5H-1,3-diazepine-4-carboxylic acid.

Molecular Properties

Compound Name5H-1,3-diazepine-4-carboxylic acid
PubChem CID69121664
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name5H-1,3-diazepine-4-carboxylic acid
SMILESO=C(O)C1=NC=NC=CC1
InChIInChI=1S/C6H6N2O2/c9-6(10)5-2-1-3-7-4-8-5/h1,3-4H,2H2,(H,9,10)
InChIKeyKTHHJFOCJVGXIY-UHFFFAOYSA-N
XLogP0.46
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5H-1,3-diazepine-4-carboxylic acid?
The IUPAC name of 5H-1,3-diazepine-4-carboxylic acid (CID 69121664) is 5H-1,3-diazepine-4-carboxylic acid.
What is the SMILES notation for 5H-1,3-diazepine-4-carboxylic acid?
The canonical SMILES for 5H-1,3-diazepine-4-carboxylic acid is O=C(O)C1=NC=NC=CC1.
What is the InChIKey of 5H-1,3-diazepine-4-carboxylic acid?
The InChIKey is KTHHJFOCJVGXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c9-6(10)5-2-1-3-7-4-8-5/h1,3-4H,2H2,(H,9,10).
What are the key properties of 5H-1,3-diazepine-4-carboxylic acid?
5H-1,3-diazepine-4-carboxylic acid has a molecular weight of 138.13 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,3-diazepine-4-carboxylic acid is sourced from PubChem (CID 69121664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).