1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid

C12H16N2O3 — CID 107007570

IUPAC1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid
SMILESC=CCCCCCn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C12H16N2O3/c1-2-3-4-5-6-9-14-11(15)8-7-10(13-14)12(16)17/h2,7-8H,1,3-6,9H2,(H,16,17)
InChIKeyNFKJQXCUKMTTDH-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.69
Rot. Bonds7

About 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid

1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 107007570) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid
PubChem CID107007570
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid
SMILESC=CCCCCCn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C12H16N2O3/c1-2-3-4-5-6-9-14-11(15)8-7-10(13-14)12(16)17/h2,7-8H,1,3-6,9H2,(H,16,17)
InChIKeyNFKJQXCUKMTTDH-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.69
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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Related Compounds

1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
6-oxo-1-prop-2-enylpyridazine-3-carboxylic acid
CID 130170703
6-oxo-1-pent-4-ynylpyridazine-3-carboxylic acid
CID 114695804
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114695976
1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 114696003
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid
CID 114276455
1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 106453912
1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 106438934
1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 84605285
1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114696008

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid (CID 107007570) is 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid is C=CCCCCCn1nc(C(=O)O)ccc1=O.
What is the InChIKey of 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is NFKJQXCUKMTTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-3-4-5-6-9-14-11(15)8-7-10(13-14)12(16)17/h2,7-8H,1,3-6,9H2,(H,16,17).
What are the key properties of 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid?
1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 107007570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).