2-(dimethylaminooxy)-4-methylbenzoic acid

C10H13NO3 — CID 89183969

IUPAC2-(dimethylaminooxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(ON(C)C)c1
InChIInChI=1S/C10H13NO3/c1-7-4-5-8(10(12)13)9(6-7)14-11(2)3/h4-6H,1-3H3,(H,12,13)
InChIKeyICANIVCACNFTLN-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.55
Rot. Bonds3

About 2-(dimethylaminooxy)-4-methylbenzoic acid

2-(dimethylaminooxy)-4-methylbenzoic acid (PubChem CID 89183969) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(dimethylaminooxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(dimethylaminooxy)-4-methylbenzoic acid
PubChem CID89183969
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-(dimethylaminooxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(ON(C)C)c1
InChIInChI=1S/C10H13NO3/c1-7-4-5-8(10(12)13)9(6-7)14-11(2)3/h4-6H,1-3H3,(H,12,13)
InChIKeyICANIVCACNFTLN-UHFFFAOYSA-N
XLogP1.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate
CID 144525219
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
2-aminooxy-5-methylbenzoic acid
CID 154678313
2-(2-hydroxycyclopentyl)oxy-4-methylbenzoic acid
CID 61379750
4-methyl-2-pyrimidin-2-yloxybenzoic acid
CID 61395843
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminooxy)-4-methylbenzoic acid?
The IUPAC name of 2-(dimethylaminooxy)-4-methylbenzoic acid (CID 89183969) is 2-(dimethylaminooxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(dimethylaminooxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(dimethylaminooxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(ON(C)C)c1.
What is the InChIKey of 2-(dimethylaminooxy)-4-methylbenzoic acid?
The InChIKey is ICANIVCACNFTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7-4-5-8(10(12)13)9(6-7)14-11(2)3/h4-6H,1-3H3,(H,12,13).
What are the key properties of 2-(dimethylaminooxy)-4-methylbenzoic acid?
2-(dimethylaminooxy)-4-methylbenzoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminooxy)-4-methylbenzoic acid is sourced from PubChem (CID 89183969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).