azanium 4-formylbenzoic acid

C8H10NO3+ — CID 21271797

IUPACazanium 4-formylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)cc1.[NH4+]
InChIInChI=1S/C8H6O3.H3N/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-5H,(H,10,11);1H3/p+1
InChIKeySOCQDLAOJNPJSM-UHFFFAOYSA-O
MW168.17 g/mol
LogP1.57
Rot. Bonds2

About azanium 4-formylbenzoic acid

azanium 4-formylbenzoic acid (PubChem CID 21271797) has the molecular formula C8H10NO3+ and a molecular weight of 168.17 g/mol. Its IUPAC name is azanium 4-formylbenzoic acid.

Molecular Properties

Compound Nameazanium 4-formylbenzoic acid
PubChem CID21271797
Molecular FormulaC8H10NO3+
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Nameazanium 4-formylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)cc1.[NH4+]
InChIInChI=1S/C8H6O3.H3N/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-5H,(H,10,11);1H3/p+1
InChIKeySOCQDLAOJNPJSM-UHFFFAOYSA-O
XLogP1.57
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-formylbenzoic acid;methoxymethane
CID 145138975
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
CID 87579958
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol
CID 175368400
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
benzoic acid;4-fluorobenzaldehyde
CID 159074063
terephthalic acid
CID 160582437
4-[(4-formylphenyl)sulfanylmethyl]benzoic acid
CID 113384661
4-formylbenzoate
CID 4289537
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037

Frequently Asked Questions

What is the IUPAC name of azanium 4-formylbenzoic acid?
The IUPAC name of azanium 4-formylbenzoic acid (CID 21271797) is azanium 4-formylbenzoic acid.
What is the SMILES notation for azanium 4-formylbenzoic acid?
The canonical SMILES for azanium 4-formylbenzoic acid is O=Cc1ccc(C(=O)O)cc1.[NH4+].
What is the InChIKey of azanium 4-formylbenzoic acid?
The InChIKey is SOCQDLAOJNPJSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6O3.H3N/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-5H,(H,10,11);1H3/p+1.
What are the key properties of azanium 4-formylbenzoic acid?
azanium 4-formylbenzoic acid has a molecular weight of 168.17 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-formylbenzoic acid is sourced from PubChem (CID 21271797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).