2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid

C14H20N2O3 — CID 114276455

IUPAC2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid
SMILESC=CCCCCCn1nc(C)c(C)c(C(=O)O)c1=O
InChIInChI=1S/C14H20N2O3/c1-4-5-6-7-8-9-16-13(17)12(14(18)19)10(2)11(3)15-16/h4H,1,5-9H2,2-3H3,(H,18,19)
InChIKeyJIFGQLSFCBSAFY-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.30
Rot. Bonds7

About 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid

2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid (PubChem CID 114276455) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid
PubChem CID114276455
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid
SMILESC=CCCCCCn1nc(C)c(C)c(C(=O)O)c1=O
InChIInChI=1S/C14H20N2O3/c1-4-5-6-7-8-9-16-13(17)12(14(18)19)10(2)11(3)15-16/h4H,1,5-9H2,2-3H3,(H,18,19)
InChIKeyJIFGQLSFCBSAFY-UHFFFAOYSA-N
XLogP2.30
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid (CID 114276455) is 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid is C=CCCCCCn1nc(C)c(C)c(C(=O)O)c1=O.
What is the InChIKey of 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid?
The InChIKey is JIFGQLSFCBSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-5-6-7-8-9-16-13(17)12(14(18)19)10(2)11(3)15-16/h4H,1,5-9H2,2-3H3,(H,18,19).
What are the key properties of 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid?
2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 114276455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).