4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid

C15H11N3O3 — CID 160504743

IUPAC4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid
SMILESO=C1CC(c2ccnnc2)=Nc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H11N3O3/c19-12-6-11-5-9(15(20)21)1-2-13(11)18-14(7-12)10-3-4-16-17-8-10/h1-5,8H,6-7H2,(H,20,21)
InChIKeyQSGDILCABGGSFI-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.81
Rot. Bonds2

About 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid

4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid (PubChem CID 160504743) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid
PubChem CID160504743
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid
SMILESO=C1CC(c2ccnnc2)=Nc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H11N3O3/c19-12-6-11-5-9(15(20)21)1-2-13(11)18-14(7-12)10-3-4-16-17-8-10/h1-5,8H,6-7H2,(H,20,21)
InChIKeyQSGDILCABGGSFI-UHFFFAOYSA-N
XLogP1.81
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid?
The IUPAC name of 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid (CID 160504743) is 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid.
What is the SMILES notation for 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid?
The canonical SMILES for 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid is O=C1CC(c2ccnnc2)=Nc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid?
The InChIKey is QSGDILCABGGSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-12-6-11-5-9(15(20)21)1-2-13(11)18-14(7-12)10-3-4-16-17-8-10/h1-5,8H,6-7H2,(H,20,21).
What are the key properties of 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid?
4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-pyridazin-4-yl-3,5-dihydro-1-benzazepine-7-carboxylic acid is sourced from PubChem (CID 160504743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).