7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid

C13H19N3O5 — CID 43172044

IUPAC7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c17-10-6-7-12(19)16(15-10)9-11(18)14-8-4-2-1-3-5-13(20)21/h6-7H,1-5,8-9H2,(H,14,18)(H,15,17)(H,20,21)
InChIKeyXCGSNQKCGPPZNB-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.31
Rot. Bonds9

About 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid

7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid (PubChem CID 43172044) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid
PubChem CID43172044
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c17-10-6-7-12(19)16(15-10)9-11(18)14-8-4-2-1-3-5-13(20)21/h6-7H,1-5,8-9H2,(H,14,18)(H,15,17)(H,20,21)
InChIKeyXCGSNQKCGPPZNB-UHFFFAOYSA-N
XLogP-0.31
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid with MolForge

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Related Compounds

6-[6-[Prop-2-enoyl-(prop-2-enoylamino)amino]hexanoylamino]hexanoic acid
CID 139983264
11-[(2,5-Dioxopyrrol-1-yl)amino]undecanoic acid
CID 141553607
6-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
CID 43170012
1-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43358900
methyl 6-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoate
CID 43404531
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
CID 43469656
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-2-yl]acetic acid
CID 61009806
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63044370
5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanoic acid
CID 64060508
6-(3,6-dioxo-1H-pyridazin-2-yl)hexanoic acid
CID 64299046
6-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylhexanoic acid
CID 64365942
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid
CID 64560125

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid (CID 43172044) is 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid?
The InChIKey is XCGSNQKCGPPZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c17-10-6-7-12(19)16(15-10)9-11(18)14-8-4-2-1-3-5-13(20)21/h6-7H,1-5,8-9H2,(H,14,18)(H,15,17)(H,20,21).
What are the key properties of 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid?
7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 43172044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).