1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C10H12N4O4 — CID 43563833

IUPAC1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESN#CCCNC(=O)CN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C10H12N4O4/c11-4-1-5-12-8(15)6-14-9(16)3-2-7(13-14)10(17)18/h1-3,5-6H2,(H,12,15)(H,17,18)
InChIKeyKZZAAJYQVRSBGX-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.92
Rot. Bonds5

About 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 43563833) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID43563833
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESN#CCCNC(=O)CN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C10H12N4O4/c11-4-1-5-12-8(15)6-14-9(16)3-2-7(13-14)10(17)18/h1-3,5-6H2,(H,12,15)(H,17,18)
InChIKeyKZZAAJYQVRSBGX-UHFFFAOYSA-N
XLogP-0.92
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 54956479
6-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
CID 61492572
6-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
CID 61489951
N-(2-cyanoethyl)-2-(3-methyl-4-oxopiperidin-1-yl)acetamide
CID 114500477
N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide
CID 66069237
N-(2-cyanoethyl)-2-(2-pyrrolidin-1-ylethylamino)acetamide
CID 60697915
1-[(1-methylpyrazol-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 82870145
N-(2-cyanoethyl)-2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]acetamide
CID 63339386
2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683710
1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 114472859
N-(2-cyanoethyl)-2-(2-oxopyrimidin-1-yl)acetamide
CID 115580749
N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 116626783

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 43563833) is 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is N#CCCNC(=O)CN1N=C(C(=O)O)CCC1=O.
What is the InChIKey of 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is KZZAAJYQVRSBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c11-4-1-5-12-8(15)6-14-9(16)3-2-7(13-14)10(17)18/h1-3,5-6H2,(H,12,15)(H,17,18).
What are the key properties of 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 252.23 g/mol, XLogP of -0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 43563833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).