2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde

C16H13N3O6 — CID 19880325

IUPAC2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(Oc2ccc(=O)[nH]n2)=C1C=O
InChIInChI=1S/C16H13N3O6/c1-16(2)11(8-20)15(24-14-6-5-13(21)17-18-14)10-7-9(19(22)23)3-4-12(10)25-16/h3-8H,1-2H3,(H,17,21)
InChIKeyKVTDLYPFJJSRAN-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.84
Rot. Bonds4

About 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde

2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde (PubChem CID 19880325) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde
PubChem CID19880325
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(Oc2ccc(=O)[nH]n2)=C1C=O
InChIInChI=1S/C16H13N3O6/c1-16(2)11(8-20)15(24-14-6-5-13(21)17-18-14)10-7-9(19(22)23)3-4-12(10)25-16/h3-8H,1-2H3,(H,17,21)
InChIKeyKVTDLYPFJJSRAN-UHFFFAOYSA-N
XLogP1.84
TPSA124.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one
CID 22122872
3-methyl-4-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10489682
2-methyl-5-nitro-2-phenyl-1H-indol-3-one
CID 10934457
2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine
CID 18987755
3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one
CID 22122698
2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194
3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one
CID 22123079
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one
CID 19387039
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
3-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10921934
3-(2,2-dimethyl-6-nitrochromen-4-yl)pyridine
CID 18987732
N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]acetamide
CID 19386875

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde?
The IUPAC name of 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde (CID 19880325) is 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(Oc2ccc(=O)[nH]n2)=C1C=O.
What is the InChIKey of 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde?
The InChIKey is KVTDLYPFJJSRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c1-16(2)11(8-20)15(24-14-6-5-13(21)17-18-14)10-7-9(19(22)23)3-4-12(10)25-16/h3-8H,1-2H3,(H,17,21).
What are the key properties of 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde?
2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde has a molecular weight of 343.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-4-[(6-oxo-1H-pyridazin-3-yl)oxy]chromene-3-carbaldehyde is sourced from PubChem (CID 19880325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).