1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione

C15H11N3O3 — CID 90363784

IUPAC1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccnn1)c1ccc2ocnc2c1
InChIInChI=1S/C15H11N3O3/c19-13(4-5-14(20)11-2-1-7-17-18-11)10-3-6-15-12(8-10)16-9-21-15/h1-3,6-9H,4-5H2
InChIKeyRTTFABJXVCWGNZ-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.46
Rot. Bonds5

About 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione

1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione (PubChem CID 90363784) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
PubChem CID90363784
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccnn1)c1ccc2ocnc2c1
InChIInChI=1S/C15H11N3O3/c19-13(4-5-14(20)11-2-1-7-17-18-11)10-3-6-15-12(8-10)16-9-21-15/h1-3,6-9H,4-5H2
InChIKeyRTTFABJXVCWGNZ-UHFFFAOYSA-N
XLogP2.46
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 90363778
1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione
CID 90363785
1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363779
1-(1,3-benzoxazol-5-yl)propan-1-one
CID 119084710
1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane
CID 144689456
1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363766
1-(1,3-benzoxazol-5-yl)-3-piperidin-1-ylpropan-1-one
CID 58514109
(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate
CID 10130491
1-(2-aminoethyl)-1-(1,3-benzoxazol-5-yl)urea
CID 82392763
2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate
CID 127257658
N-(4-anilinophenyl)-1,3-benzoxazole-5-carboxamide
CID 108795166
N-butyl-N-methyl-1,3-benzoxazole-5-carboxamide
CID 110388156

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
The IUPAC name of 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione (CID 90363784) is 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione.
What is the SMILES notation for 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
The canonical SMILES for 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione is O=C(CCC(=O)c1cccnn1)c1ccc2ocnc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
The InChIKey is RTTFABJXVCWGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-13(4-5-14(20)11-2-1-7-17-18-11)10-3-6-15-12(8-10)16-9-21-15/h1-3,6-9H,4-5H2.
What are the key properties of 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione has a molecular weight of 281.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione is sourced from PubChem (CID 90363784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).