(3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C11H12N4O4 — CID 7937007

IUPAC(3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C11H12N4O4/c1-6(13)7(4-12)9(16)5-19-11(18)8-2-3-10(17)15-14-8/h7,13H,2-3,5H2,1H3,(H,15,17)/b13-6+
InChIKeyRRSOASZBGIVMPG-AWNIVKPZSA-N
MW264.24 g/mol
LogP-0.46
Rot. Bonds5

About (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

(3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7937007) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7937007
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C11H12N4O4/c1-6(13)7(4-12)9(16)5-19-11(18)8-2-3-10(17)15-14-8/h7,13H,2-3,5H2,1H3,(H,15,17)/b13-6+
InChIKeyRRSOASZBGIVMPG-AWNIVKPZSA-N
XLogP-0.46
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203153

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7937007) is (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)C1=NNC(=O)CC1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is RRSOASZBGIVMPG-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-6(13)7(4-12)9(16)5-19-11(18)8-2-3-10(17)15-14-8/h7,13H,2-3,5H2,1H3,(H,15,17)/b13-6+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
(3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 264.24 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7937007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).