2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid

C9H10N2O2 — CID 21054576

IUPAC2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESO=C(O)c1ccc2n1CC=CNC2
InChIInChI=1S/C9H10N2O2/c12-9(13)8-3-2-7-6-10-4-1-5-11(7)8/h1-4,10H,5-6H2,(H,12,13)
InChIKeyJZAHCKNDWROYPH-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.80
Rot. Bonds1

About 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid

2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid (PubChem CID 21054576) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid
PubChem CID21054576
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESO=C(O)c1ccc2n1CC=CNC2
InChIInChI=1S/C9H10N2O2/c12-9(13)8-3-2-7-6-10-4-1-5-11(7)8/h1-4,10H,5-6H2,(H,12,13)
InChIKeyJZAHCKNDWROYPH-UHFFFAOYSA-N
XLogP0.80
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid?
The IUPAC name of 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid (CID 21054576) is 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid.
What is the SMILES notation for 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid is O=C(O)c1ccc2n1CC=CNC2.
What is the InChIKey of 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid?
The InChIKey is JZAHCKNDWROYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-9(13)8-3-2-7-6-10-4-1-5-11(7)8/h1-4,10H,5-6H2,(H,12,13).
What are the key properties of 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid?
2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 21054576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).