3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one

C16H18N4O5 — CID 22123079

IUPAC3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(Nc2ccc(=O)[nH]n2)C1(C)O
InChIInChI=1S/C16H18N4O5/c1-15(2)16(3,22)14(17-12-6-7-13(21)19-18-12)10-8-9(20(23)24)4-5-11(10)25-15/h4-8,14,22H,1-3H3,(H,17,18)(H,19,21)
InChIKeyHVUQFSOBTVFQGY-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.75
Rot. Bonds3

About 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one

3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one (PubChem CID 22123079) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one
PubChem CID22123079
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(Nc2ccc(=O)[nH]n2)C1(C)O
InChIInChI=1S/C16H18N4O5/c1-15(2)16(3,22)14(17-12-6-7-13(21)19-18-12)10-8-9(20(23)24)4-5-11(10)25-15/h4-8,14,22H,1-3H3,(H,17,18)(H,19,21)
InChIKeyHVUQFSOBTVFQGY-UHFFFAOYSA-N
XLogP1.75
TPSA130.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767
3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one
CID 22122872
1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid
CID 22123148
3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one
CID 22122944
3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one
CID 22122898
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol
CID 87922648
2-(4-nitrophenoxy)-N-(6-oxo-1H-pyridazin-3-yl)acetamide
CID 122145951
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 11673226

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one?
The IUPAC name of 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one (CID 22123079) is 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(Nc2ccc(=O)[nH]n2)C1(C)O.
What is the InChIKey of 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one?
The InChIKey is HVUQFSOBTVFQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-15(2)16(3,22)14(17-12-6-7-13(21)19-18-12)10-8-9(20(23)24)4-5-11(10)25-15/h4-8,14,22H,1-3H3,(H,17,18)(H,19,21).
What are the key properties of 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one?
3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one has a molecular weight of 346.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one is sourced from PubChem (CID 22123079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).