6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid

C8H11N3O2 — CID 82408488

IUPAC6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid
SMILESO=C(O)c1ncn2c1CCNCC2
InChIInChI=1S/C8H11N3O2/c12-8(13)7-6-1-2-9-3-4-11(6)5-10-7/h5,9H,1-4H2,(H,12,13)
InChIKeyRPTMIMPNSNYQJR-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.27
Rot. Bonds1

About 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid

6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid (PubChem CID 82408488) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid
PubChem CID82408488
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid
SMILESO=C(O)c1ncn2c1CCNCC2
InChIInChI=1S/C8H11N3O2/c12-8(13)7-6-1-2-9-3-4-11(6)5-10-7/h5,9H,1-4H2,(H,12,13)
InChIKeyRPTMIMPNSNYQJR-UHFFFAOYSA-N
XLogP-0.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid?
The IUPAC name of 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid (CID 82408488) is 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid is O=C(O)c1ncn2c1CCNCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid?
The InChIKey is RPTMIMPNSNYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-8(13)7-6-1-2-9-3-4-11(6)5-10-7/h5,9H,1-4H2,(H,12,13).
What are the key properties of 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid?
6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid is sourced from PubChem (CID 82408488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).