aniline;2-hydroxy-2-methoxyacetic acid

C9H13NO4 — CID 175587948

IUPACaniline;2-hydroxy-2-methoxyacetic acid
SMILESCOC(O)C(=O)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C3H6O4/c7-6-4-2-1-3-5-6;1-7-3(6)2(4)5/h1-5H,7H2;3,6H,1H3,(H,4,5)
InChIKeyMQQLMSKOOAJLCR-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.30
Rot. Bonds2

About aniline;2-hydroxy-2-methoxyacetic acid

aniline;2-hydroxy-2-methoxyacetic acid (PubChem CID 175587948) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is aniline;2-hydroxy-2-methoxyacetic acid.

Molecular Properties

Compound Nameaniline;2-hydroxy-2-methoxyacetic acid
PubChem CID175587948
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameaniline;2-hydroxy-2-methoxyacetic acid
SMILESCOC(O)C(=O)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C3H6O4/c7-6-4-2-1-3-5-6;1-7-3(6)2(4)5/h1-5H,7H2;3,6H,1H3,(H,4,5)
InChIKeyMQQLMSKOOAJLCR-UHFFFAOYSA-N
XLogP0.30
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze aniline;2-hydroxy-2-methoxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

aniline;ethane;methoxyphosphane
CID 90767578
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
aniline;methanol
CID 140536335
aniline;methylphosphane
CID 142605603
sodium;aniline;carbonic acid;hydride
CID 175280477
aniline;formaldehyde;urea
CID 68656751
aniline;3-methoxy-N-methyl-3-phenylpropanamide
CID 172564255
aniline;propan-2-amine
CID 142091845
aniline;ethane;2-methylpropane
CID 158321840
2-(3-aminophenyl)-3-oxobutanoic acid
CID 141079800
2,3-dihydroxybutanedioic acid;2-methoxyaniline
CID 175318404
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033

Frequently Asked Questions

What is the IUPAC name of aniline;2-hydroxy-2-methoxyacetic acid?
The IUPAC name of aniline;2-hydroxy-2-methoxyacetic acid (CID 175587948) is aniline;2-hydroxy-2-methoxyacetic acid.
What is the SMILES notation for aniline;2-hydroxy-2-methoxyacetic acid?
The canonical SMILES for aniline;2-hydroxy-2-methoxyacetic acid is COC(O)C(=O)O.Nc1ccccc1.
What is the InChIKey of aniline;2-hydroxy-2-methoxyacetic acid?
The InChIKey is MQQLMSKOOAJLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C3H6O4/c7-6-4-2-1-3-5-6;1-7-3(6)2(4)5/h1-5H,7H2;3,6H,1H3,(H,4,5).
What are the key properties of aniline;2-hydroxy-2-methoxyacetic acid?
aniline;2-hydroxy-2-methoxyacetic acid has a molecular weight of 199.21 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-hydroxy-2-methoxyacetic acid is sourced from PubChem (CID 175587948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).