3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid

C13H10ClNO3 — CID 171379336

IUPAC3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c(C(=O)O)c([2H])c(-c2cc(Cl)cc(N)c2O)c1[2H]
InChIInChI=1S/C13H10ClNO3/c14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18/h1-6,16H,15H2,(H,17,18)/i1D,2D,3D,4D
InChIKeySKJKBAMFFKMQJF-RHQRLBAQSA-N
MW267.70 g/mol
LogP2.99
Rot. Bonds2

About 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid

3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid (PubChem CID 171379336) has the molecular formula C13H10ClNO3 and a molecular weight of 267.70 g/mol. Its IUPAC name is 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid.

Molecular Properties

Compound Name3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid
PubChem CID171379336
Molecular FormulaC13H10ClNO3
Molecular Weight267.70 g/mol
Exact Mass267.06
IUPAC Name3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c(C(=O)O)c([2H])c(-c2cc(Cl)cc(N)c2O)c1[2H]
InChIInChI=1S/C13H10ClNO3/c14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18/h1-6,16H,15H2,(H,17,18)/i1D,2D,3D,4D
InChIKeySKJKBAMFFKMQJF-RHQRLBAQSA-N
XLogP2.99
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid
CID 21072314
3-chloro-2,4,5,6-tetradeuteriobenzoic acid
CID 131708644
3-(3-amino-2-hydroxyphenyl)benzoic acid;hydrobromide
CID 57483789
3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid
CID 134649916
2-amino-4-chloro-6-dimethylphosphorylphenol
CID 130016945
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
1,5-dichloro-2,3,4-trideuterio-6-(2,4,6-trichlorophenyl)benzene
CID 131869239
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
5-chloro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]benzamide
CID 23073720
4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 163322417
5-(5-chloro-2-hydroxy-3-nitrophenyl)pyridine-3-carboxylic acid
CID 21072403
5-amino-6-(2,5-dichlorophenyl)pyridine-3-carboxylic acid
CID 133087222

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid?
The IUPAC name of 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid (CID 171379336) is 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid.
What is the SMILES notation for 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid?
The canonical SMILES for 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid is [2H]c1c([2H])c(C(=O)O)c([2H])c(-c2cc(Cl)cc(N)c2O)c1[2H].
What is the InChIKey of 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid?
The InChIKey is SKJKBAMFFKMQJF-RHQRLBAQSA-N. The full InChI is InChI=1S/C13H10ClNO3/c14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18/h1-6,16H,15H2,(H,17,18)/i1D,2D,3D,4D.
What are the key properties of 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid?
3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid has a molecular weight of 267.70 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid is sourced from PubChem (CID 171379336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).