7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid

C13H21N3O4 — CID 43172057

IUPAC7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid
SMILESCN1N=C(C(=O)NCCCCCCC(=O)O)CCC1=O
InChIInChI=1S/C13H21N3O4/c1-16-11(17)8-7-10(15-16)13(20)14-9-5-3-2-4-6-12(18)19/h2-9H2,1H3,(H,14,20)(H,18,19)
InChIKeyPZDBLXQNWWVPKH-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.75
Rot. Bonds8

About 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid

7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid (PubChem CID 43172057) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid
PubChem CID43172057
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid
SMILESCN1N=C(C(=O)NCCCCCCC(=O)O)CCC1=O
InChIInChI=1S/C13H21N3O4/c1-16-11(17)8-7-10(15-16)13(20)14-9-5-3-2-4-6-12(18)19/h2-9H2,1H3,(H,14,20)(H,18,19)
InChIKeyPZDBLXQNWWVPKH-UHFFFAOYSA-N
XLogP0.75
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid (CID 43172057) is 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid is CN1N=C(C(=O)NCCCCCCC(=O)O)CCC1=O.
What is the InChIKey of 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid?
The InChIKey is PZDBLXQNWWVPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-16-11(17)8-7-10(15-16)13(20)14-9-5-3-2-4-6-12(18)19/h2-9H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid?
7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 43172057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).