3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one

C16H17N3O5 — CID 22122872

IUPAC3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one
SMILESCC1C(Oc2ccc(=O)[nH]n2)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C16H17N3O5/c1-9-15(23-14-7-6-13(20)17-18-14)11-8-10(19(21)22)4-5-12(11)24-16(9,2)3/h4-9,15H,1-3H3,(H,17,20)
InChIKeyPYLIYDXFXQIRCQ-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.61
Rot. Bonds3

About 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one

3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one (PubChem CID 22122872) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one
PubChem CID22122872
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one
SMILESCC1C(Oc2ccc(=O)[nH]n2)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C16H17N3O5/c1-9-15(23-14-7-6-13(20)17-18-14)11-8-10(19(21)22)4-5-12(11)24-16(9,2)3/h4-9,15H,1-3H3,(H,17,20)
InChIKeyPYLIYDXFXQIRCQ-UHFFFAOYSA-N
XLogP2.61
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one
CID 22123079
2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde
CID 19880325
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
CID 143172946
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one
CID 19888561
2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
CID 143092627
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
CID 18645510
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one?
The IUPAC name of 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one (CID 22122872) is 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one is CC1C(Oc2ccc(=O)[nH]n2)c2cc([N+](=O)[O-])ccc2OC1(C)C.
What is the InChIKey of 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one?
The InChIKey is PYLIYDXFXQIRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9-15(23-14-7-6-13(20)17-18-14)11-8-10(19(21)22)4-5-12(11)24-16(9,2)3/h4-9,15H,1-3H3,(H,17,20).
What are the key properties of 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one?
3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one has a molecular weight of 331.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one is sourced from PubChem (CID 22122872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).