2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid

C13H17N3O4 — CID 51054444

IUPAC2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1nc2c(cc1=O)CCCCC2
InChIInChI=1S/C13H17N3O4/c17-11(14-7-13(19)20)8-16-12(18)6-9-4-2-1-3-5-10(9)15-16/h6H,1-5,7-8H2,(H,14,17)(H,19,20)
InChIKeyFNKDNSXVYPAYAE-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.29
Rot. Bonds4

About 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid

2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid (PubChem CID 51054444) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid
PubChem CID51054444
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1nc2c(cc1=O)CCCCC2
InChIInChI=1S/C13H17N3O4/c17-11(14-7-13(19)20)8-16-12(18)6-9-4-2-1-3-5-10(9)15-16/h6H,1-5,7-8H2,(H,14,17)(H,19,20)
InChIKeyFNKDNSXVYPAYAE-UHFFFAOYSA-N
XLogP-0.29
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid (CID 51054444) is 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid is O=C(O)CNC(=O)Cn1nc2c(cc1=O)CCCCC2.
What is the InChIKey of 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid?
The InChIKey is FNKDNSXVYPAYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-11(14-7-13(19)20)8-16-12(18)6-9-4-2-1-3-5-10(9)15-16/h6H,1-5,7-8H2,(H,14,17)(H,19,20).
What are the key properties of 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid?
2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid has a molecular weight of 279.30 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 51054444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).