2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid

C10H18N2O2 — CID 135290361

IUPAC2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid
SMILESO=C(O)C1CCN2CCCCCN2C1
InChIInChI=1S/C10H18N2O2/c13-10(14)9-4-7-11-5-2-1-3-6-12(11)8-9/h9H,1-8H2,(H,13,14)
InChIKeyCQYPOZMNEJXZRQ-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.79
Rot. Bonds1

About 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid

2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid (PubChem CID 135290361) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid
PubChem CID135290361
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid
SMILESO=C(O)C1CCN2CCCCCN2C1
InChIInChI=1S/C10H18N2O2/c13-10(14)9-4-7-11-5-2-1-3-6-12(11)8-9/h9H,1-8H2,(H,13,14)
InChIKeyCQYPOZMNEJXZRQ-UHFFFAOYSA-N
XLogP0.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 22258620
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1-acetylpiperidine-3-carboxylic acid
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cyclotetracosanecarboxylic acid
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CID 89024424
CID 89024424
1-carbamoylpyrrolidine-3-carboxylic acid
CID 19959123
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
1-acetylpiperidine-3-carboxylic acid;ethane
CID 143204854

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid (CID 135290361) is 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid is O=C(O)C1CCN2CCCCCN2C1.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid?
The InChIKey is CQYPOZMNEJXZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c13-10(14)9-4-7-11-5-2-1-3-6-12(11)8-9/h9H,1-8H2,(H,13,14).
What are the key properties of 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid?
2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid has a molecular weight of 198.27 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydro-1H-pyridazino[1,2-a]diazepine-3-carboxylic acid is sourced from PubChem (CID 135290361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).