3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one

C13H12N2O5 — CID 159358599

IUPAC3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one
SMILESCOc1n[nH]ccc1=O.O=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O3.C5H6N2O2/c9-5-6-2-1-3-7(4-6)8(10)11;1-9-5-4(8)2-3-6-7-5/h1-5H,(H,10,11);2-3H,1H3,(H,6,8)
InChIKeyLIFXPLFCDHLBTJ-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.98
Rot. Bonds3

About 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one

3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one (PubChem CID 159358599) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one.

Molecular Properties

Compound Name3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one
PubChem CID159358599
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one
SMILESCOc1n[nH]ccc1=O.O=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O3.C5H6N2O2/c9-5-6-2-1-3-7(4-6)8(10)11;1-9-5-4(8)2-3-6-7-5/h1-5H,(H,10,11);2-3H,1H3,(H,6,8)
InChIKeyLIFXPLFCDHLBTJ-UHFFFAOYSA-N
XLogP0.98
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 142242456
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CID 70467435
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CID 102239387
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
3-formylbenzoyl iodide
CID 88830571
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
4-[(3-formylbenzoyl)amino]benzoic acid
CID 90105755
3-[1-(3-formylphenyl)ethenyl]benzaldehyde
CID 86226785
4-formylbenzoic acid;methoxymethane
CID 145138975
3-hydroxybenzaldehyde;methoxymethane
CID 163225851

Frequently Asked Questions

What is the IUPAC name of 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one?
The IUPAC name of 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one (CID 159358599) is 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one.
What is the SMILES notation for 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one?
The canonical SMILES for 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one is COc1n[nH]ccc1=O.O=Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one?
The InChIKey is LIFXPLFCDHLBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.C5H6N2O2/c9-5-6-2-1-3-7(4-6)8(10)11;1-9-5-4(8)2-3-6-7-5/h1-5H,(H,10,11);2-3H,1H3,(H,6,8).
What are the key properties of 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one?
3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one has a molecular weight of 276.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one is sourced from PubChem (CID 159358599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).