2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one

C14H13N3O2 — CID 91407539

IUPAC2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one
SMILESC=CC=CC(=CC)Oc1ccc2c(=O)[nH]ncc2n1
InChIInChI=1S/C14H13N3O2/c1-3-5-6-10(4-2)19-13-8-7-11-12(16-13)9-15-17-14(11)18/h3-9H,1H2,2H3,(H,17,18)
InChIKeyPJUUIKJTONXBOC-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.34
Rot. Bonds4

About 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one

2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 91407539) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one
PubChem CID91407539
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one
SMILESC=CC=CC(=CC)Oc1ccc2c(=O)[nH]ncc2n1
InChIInChI=1S/C14H13N3O2/c1-3-5-6-10(4-2)19-13-8-7-11-12(16-13)9-15-17-14(11)18/h3-9H,1H2,2H3,(H,17,18)
InChIKeyPJUUIKJTONXBOC-UHFFFAOYSA-N
XLogP2.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;2-ethyl-6H-pyrido[2,3-d]pyridazin-5-one
CID 145188289
6-ethenyl-2H-phthalazin-1-one
CID 86675174
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphenyl]benzene
CID 166945579
2-amino-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175953367
2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide
CID 67416417
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene
CID 143535110
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 142063297
2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile
CID 90046323
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole
CID 166164658
2-[3-(trifluoromethyl)phenyl]-6H-pyrido[2,3-d]pyridazin-5-one
CID 154521414
6-(sulfanylamino)-2H-phthalazin-1-one
CID 134266768
2H-phthalazin-1-one;sulfuric acid
CID 158817716

Frequently Asked Questions

What is the IUPAC name of 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one (CID 91407539) is 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one is C=CC=CC(=CC)Oc1ccc2c(=O)[nH]ncc2n1.
What is the InChIKey of 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is PJUUIKJTONXBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-5-6-10(4-2)19-13-8-7-11-12(16-13)9-15-17-14(11)18/h3-9H,1H2,2H3,(H,17,18).
What are the key properties of 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one?
2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 255.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-2,4,6-trien-3-yloxy-6H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 91407539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).