2-amino-3-tert-butyl-5-chlorobenzoic acid

C11H14ClNO2 — CID 142738161

IUPAC2-amino-3-tert-butyl-5-chlorobenzoic acid
SMILESCC(C)(C)c1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C11H14ClNO2/c1-11(2,3)8-5-6(12)4-7(9(8)13)10(14)15/h4-5H,13H2,1-3H3,(H,14,15)
InChIKeyMWHBWWRBGWCBRP-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.92
Rot. Bonds1

About 2-amino-3-tert-butyl-5-chlorobenzoic acid

2-amino-3-tert-butyl-5-chlorobenzoic acid (PubChem CID 142738161) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-amino-3-tert-butyl-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-amino-3-tert-butyl-5-chlorobenzoic acid
PubChem CID142738161
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2-amino-3-tert-butyl-5-chlorobenzoic acid
SMILESCC(C)(C)c1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C11H14ClNO2/c1-11(2,3)8-5-6(12)4-7(9(8)13)10(14)15/h4-5H,13H2,1-3H3,(H,14,15)
InChIKeyMWHBWWRBGWCBRP-UHFFFAOYSA-N
XLogP2.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-tert-butyl-2,5-dichlorophenyl)ethanone
CID 170078691
2-amino-5-chloro-3-iodobenzoic acid
CID 53441656
1-(3-tert-butyl-5-chloro-2-methoxyphenyl)ethanone
CID 117354240
2-amino-5-chloro-3-cyanobenzoic acid
CID 72545064
1-(2-tert-butyl-5-chlorophenyl)ethanone
CID 84781393
2-amino-5-chloro-3-(2-fluoroethyl)benzoic acid
CID 174573220
2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460835
2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864715
5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid
CID 22945013
3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
CID 169466086
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
5-tert-butyl-2,4-dimethylbenzoic acid
CID 123469469

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-tert-butyl-5-chlorobenzoic acid?
The IUPAC name of 2-amino-3-tert-butyl-5-chlorobenzoic acid (CID 142738161) is 2-amino-3-tert-butyl-5-chlorobenzoic acid.
What is the SMILES notation for 2-amino-3-tert-butyl-5-chlorobenzoic acid?
The canonical SMILES for 2-amino-3-tert-butyl-5-chlorobenzoic acid is CC(C)(C)c1cc(Cl)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-tert-butyl-5-chlorobenzoic acid?
The InChIKey is MWHBWWRBGWCBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-11(2,3)8-5-6(12)4-7(9(8)13)10(14)15/h4-5H,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-3-tert-butyl-5-chlorobenzoic acid?
2-amino-3-tert-butyl-5-chlorobenzoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-tert-butyl-5-chlorobenzoic acid is sourced from PubChem (CID 142738161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).