2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid

C16H17N3O5 — CID 120523490

IUPAC2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid
SMILESCc1nn(C)c(=O)c(C(=O)Nc2cccc(OCC(=O)O)c2)c1C
InChIInChI=1S/C16H17N3O5/c1-9-10(2)18-19(3)16(23)14(9)15(22)17-11-5-4-6-12(7-11)24-8-13(20)21/h4-7H,8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyHUKLUOHDQLZUPJ-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.11
Rot. Bonds5

About 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid

2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid (PubChem CID 120523490) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid
PubChem CID120523490
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid
SMILESCc1nn(C)c(=O)c(C(=O)Nc2cccc(OCC(=O)O)c2)c1C
InChIInChI=1S/C16H17N3O5/c1-9-10(2)18-19(3)16(23)14(9)15(22)17-11-5-4-6-12(7-11)24-8-13(20)21/h4-7H,8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyHUKLUOHDQLZUPJ-UHFFFAOYSA-N
XLogP1.11
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 119224878
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CID 79282011
2-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]acetic acid
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2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194487
2-[3-(thiadiazole-5-carbonylamino)phenoxy]acetic acid
CID 61058223
2-[3-[(4-chloropyridine-2-carbonyl)amino]phenoxy]acetic acid
CID 61058340
2-[3-(1,2-oxazole-5-carbonylamino)phenoxy]acetic acid
CID 55148878
2-[3-[(7-methylnaphthalene-1-carbonyl)amino]phenoxy]acetic acid
CID 66661015
2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid
CID 119224858
2-[3-[(3-aminobenzoyl)amino]phenoxy]acetic acid
CID 63772021
2-[3-[(3-chlorobenzoyl)amino]phenoxy]acetic acid
CID 61058711

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid (CID 120523490) is 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid is Cc1nn(C)c(=O)c(C(=O)Nc2cccc(OCC(=O)O)c2)c1C.
What is the InChIKey of 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid?
The InChIKey is HUKLUOHDQLZUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9-10(2)18-19(3)16(23)14(9)15(22)17-11-5-4-6-12(7-11)24-8-13(20)21/h4-7H,8H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid?
2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid has a molecular weight of 331.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 120523490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).