2-amino-4,5-bis(trideuteriomethoxy)benzoic acid

C9H11NO4 — CID 59662843

IUPAC2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
SMILES[2H]C([2H])([2H])Oc1cc(N)c(C(=O)O)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)/i1D3,2D3
InChIKeyHJVAVGOPTDJYOJ-WFGJKAKNSA-N
MW203.23 g/mol
LogP0.98
Rot. Bonds5

About 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid

2-amino-4,5-bis(trideuteriomethoxy)benzoic acid (PubChem CID 59662843) has the molecular formula C9H11NO4 and a molecular weight of 203.23 g/mol. Its IUPAC name is 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
PubChem CID59662843
Molecular FormulaC9H11NO4
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
SMILES[2H]C([2H])([2H])Oc1cc(N)c(C(=O)O)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)/i1D3,2D3
InChIKeyHJVAVGOPTDJYOJ-WFGJKAKNSA-N
XLogP0.98
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid
CID 169438379
methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate
CID 58264306
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
1-(2-amino-4,5-dimethoxyphenyl)ethanone;hydrobromide
CID 172866698
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
2-hydrazinyl-4,5-dimethoxybenzoic acid;hydrochloride
CID 170985236
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid
CID 107895818
nitro 2-amino-4,5-dimethoxybenzoate
CID 174871974

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid?
The IUPAC name of 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid (CID 59662843) is 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid.
What is the SMILES notation for 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid?
The canonical SMILES for 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid is [2H]C([2H])([2H])Oc1cc(N)c(C(=O)O)cc1OC([2H])([2H])[2H].
What is the InChIKey of 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid?
The InChIKey is HJVAVGOPTDJYOJ-WFGJKAKNSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)/i1D3,2D3.
What are the key properties of 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid?
2-amino-4,5-bis(trideuteriomethoxy)benzoic acid has a molecular weight of 203.23 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-bis(trideuteriomethoxy)benzoic acid is sourced from PubChem (CID 59662843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).