1-pyridazin-3-ylundec-1-yne-5,7-dione

C15H18N2O2 — CID 175766166

IUPAC1-pyridazin-3-ylundec-1-yne-5,7-dione
SMILESCCCCC(=O)CC(=O)CCC#Cc1cccnn1
InChIInChI=1S/C15H18N2O2/c1-2-3-9-14(18)12-15(19)10-5-4-7-13-8-6-11-16-17-13/h6,8,11H,2-3,5,9-10,12H2,1H3
InChIKeyNFVXAJWMPYBUQL-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.33
Rot. Bonds7

About 1-pyridazin-3-ylundec-1-yne-5,7-dione

1-pyridazin-3-ylundec-1-yne-5,7-dione (PubChem CID 175766166) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-pyridazin-3-ylundec-1-yne-5,7-dione.

Molecular Properties

Compound Name1-pyridazin-3-ylundec-1-yne-5,7-dione
PubChem CID175766166
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-pyridazin-3-ylundec-1-yne-5,7-dione
SMILESCCCCC(=O)CC(=O)CCC#Cc1cccnn1
InChIInChI=1S/C15H18N2O2/c1-2-3-9-14(18)12-15(19)10-5-4-7-13-8-6-11-16-17-13/h6,8,11H,2-3,5,9-10,12H2,1H3
InChIKeyNFVXAJWMPYBUQL-UHFFFAOYSA-N
XLogP2.33
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propane;3-prop-1-ynylpyridazine
CID 144710405
1-phenylnonane-3,5-dione
CID 14763643
5-pyridin-2-ylpent-4-ynoic acid
CID 66598382
2-oct-1-ynylpyridine
CID 12931148
N-pentylpyridazine-3-carboxamide;hydrochloride
CID 143205726
2,6-bis(pent-1-ynyl)pyridine
CID 12028326
heptacosane-10,12-dione
CID 14235516
3-oxo-N-(1H-pyrazol-5-yl)nonanamide
CID 10130928
6,8-dioxododecanoic acid
CID 88561776
3-(2-phenylethynyl)pyridazine
CID 67754863
N-propylpyridazine-3-carboxamide
CID 89418818
2-methyl-1-phenyloct-1-en-4-one
CID 71411118

Frequently Asked Questions

What is the IUPAC name of 1-pyridazin-3-ylundec-1-yne-5,7-dione?
The IUPAC name of 1-pyridazin-3-ylundec-1-yne-5,7-dione (CID 175766166) is 1-pyridazin-3-ylundec-1-yne-5,7-dione.
What is the SMILES notation for 1-pyridazin-3-ylundec-1-yne-5,7-dione?
The canonical SMILES for 1-pyridazin-3-ylundec-1-yne-5,7-dione is CCCCC(=O)CC(=O)CCC#Cc1cccnn1.
What is the InChIKey of 1-pyridazin-3-ylundec-1-yne-5,7-dione?
The InChIKey is NFVXAJWMPYBUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-3-9-14(18)12-15(19)10-5-4-7-13-8-6-11-16-17-13/h6,8,11H,2-3,5,9-10,12H2,1H3.
What are the key properties of 1-pyridazin-3-ylundec-1-yne-5,7-dione?
1-pyridazin-3-ylundec-1-yne-5,7-dione has a molecular weight of 258.32 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridazin-3-ylundec-1-yne-5,7-dione is sourced from PubChem (CID 175766166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).