5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid

C12H15ClN2O3 — CID 107195861

IUPAC5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid
SMILESNc1cc(Cl)c(NC2CCCOC2)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O3/c13-10-5-7(14)4-9(12(16)17)11(10)15-8-2-1-3-18-6-8/h4-5,8,15H,1-3,6,14H2,(H,16,17)
InChIKeyGCMYMQVRNJWXQW-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.21
Rot. Bonds3

About 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid

5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid (PubChem CID 107195861) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid
PubChem CID107195861
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid
SMILESNc1cc(Cl)c(NC2CCCOC2)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O3/c13-10-5-7(14)4-9(12(16)17)11(10)15-8-2-1-3-18-6-8/h4-5,8,15H,1-3,6,14H2,(H,16,17)
InChIKeyGCMYMQVRNJWXQW-UHFFFAOYSA-N
XLogP2.21
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid
CID 107190717
5-amino-3-chloro-2-(cycloheptylamino)benzamide
CID 107193767
5-amino-3-chloro-2-(cyclopropylamino)benzamide
CID 107192447
3-methyl-2-(oxan-3-ylamino)benzoic acid
CID 107112191
5-amino-3-chloro-2-(1-cyclohexylethylamino)benzoic acid
CID 107195657
5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 107195984
5-amino-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-3-chlorobenzamide
CID 107196417
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
CID 107196157
2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzamide
CID 107196901
2-(oxan-3-ylamino)pyrimidine-5-carboxylic acid
CID 115033816
6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid
CID 129121205

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid (CID 107195861) is 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid is Nc1cc(Cl)c(NC2CCCOC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid?
The InChIKey is GCMYMQVRNJWXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-5-7(14)4-9(12(16)17)11(10)15-8-2-1-3-18-6-8/h4-5,8,15H,1-3,6,14H2,(H,16,17).
What are the key properties of 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid?
5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid has a molecular weight of 270.72 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid is sourced from PubChem (CID 107195861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).