(3-carboxy-4-methylphenyl)-methoxyazanium;ethane

C11H18NO3+ — CID 170761192

IUPAC(3-carboxy-4-methylphenyl)-methoxyazanium;ethane
SMILESCC.CO[NH2+]c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C9H11NO3.C2H6/c1-6-3-4-7(10-13-2)5-8(6)9(11)12;1-2/h3-5,10H,1-2H3,(H,11,12);1-2H3/p+1
InChIKeyQWJJVHIOESLJMA-UHFFFAOYSA-O
MW212.27 g/mol
LogP1.48
Rot. Bonds3

About (3-carboxy-4-methylphenyl)-methoxyazanium;ethane

(3-carboxy-4-methylphenyl)-methoxyazanium;ethane (PubChem CID 170761192) has the molecular formula C11H18NO3+ and a molecular weight of 212.27 g/mol. Its IUPAC name is (3-carboxy-4-methylphenyl)-methoxyazanium;ethane.

Molecular Properties

Compound Name(3-carboxy-4-methylphenyl)-methoxyazanium;ethane
PubChem CID170761192
Molecular FormulaC11H18NO3+
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name(3-carboxy-4-methylphenyl)-methoxyazanium;ethane
SMILESCC.CO[NH2+]c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C9H11NO3.C2H6/c1-6-3-4-7(10-13-2)5-8(6)9(11)12;1-2/h3-5,10H,1-2H3,(H,11,12);1-2H3/p+1
InChIKeyQWJJVHIOESLJMA-UHFFFAOYSA-O
XLogP1.48
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane
CID 170761772
3-carboxy-4-methylphenolate
CID 54720119
CID 162313209
CID 162313209
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
5-(2,6-dimethoxyphenyl)-2-methylbenzoic acid
CID 116810848
5-(aminooxymethyl)-2-methylbenzoic acid
CID 117278599
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
2-methyl-5-(2,4,6-trimethylanilino)benzoic acid
CID 155290586

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-4-methylphenyl)-methoxyazanium;ethane?
The IUPAC name of (3-carboxy-4-methylphenyl)-methoxyazanium;ethane (CID 170761192) is (3-carboxy-4-methylphenyl)-methoxyazanium;ethane.
What is the SMILES notation for (3-carboxy-4-methylphenyl)-methoxyazanium;ethane?
The canonical SMILES for (3-carboxy-4-methylphenyl)-methoxyazanium;ethane is CC.CO[NH2+]c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of (3-carboxy-4-methylphenyl)-methoxyazanium;ethane?
The InChIKey is QWJJVHIOESLJMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO3.C2H6/c1-6-3-4-7(10-13-2)5-8(6)9(11)12;1-2/h3-5,10H,1-2H3,(H,11,12);1-2H3/p+1.
What are the key properties of (3-carboxy-4-methylphenyl)-methoxyazanium;ethane?
(3-carboxy-4-methylphenyl)-methoxyazanium;ethane has a molecular weight of 212.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-4-methylphenyl)-methoxyazanium;ethane is sourced from PubChem (CID 170761192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).