2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid

C6H10N2O2 — CID 67614368

IUPAC2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid
SMILESO=C(O)C1CNCC=CN1
InChIInChI=1S/C6H10N2O2/c9-6(10)5-4-7-2-1-3-8-5/h1,3,5,7-8H,2,4H2,(H,9,10)
InChIKeyVIEWRLWEBQDPHP-UHFFFAOYSA-N
MW142.16 g/mol
LogP-0.85
Rot. Bonds1

About 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid

2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid (PubChem CID 67614368) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid
PubChem CID67614368
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid
SMILESO=C(O)C1CNCC=CN1
InChIInChI=1S/C6H10N2O2/c9-6(10)5-4-7-2-1-3-8-5/h1,3,5,7-8H,2,4H2,(H,9,10)
InChIKeyVIEWRLWEBQDPHP-UHFFFAOYSA-N
XLogP-0.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid?
The IUPAC name of 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid (CID 67614368) is 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid is O=C(O)C1CNCC=CN1.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid?
The InChIKey is VIEWRLWEBQDPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c9-6(10)5-4-7-2-1-3-8-5/h1,3,5,7-8H,2,4H2,(H,9,10).
What are the key properties of 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid?
2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid has a molecular weight of 142.16 g/mol, XLogP of -0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-1,4-diazepine-2-carboxylic acid is sourced from PubChem (CID 67614368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).