3-amino-5-bromo-4-tert-butylbenzoic acid

C11H14BrNO2 — CID 11959016

IUPAC3-amino-5-bromo-4-tert-butylbenzoic acid
SMILESCC(C)(C)c1c(N)cc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO2/c1-11(2,3)9-7(12)4-6(10(14)15)5-8(9)13/h4-5H,13H2,1-3H3,(H,14,15)
InChIKeySBMQFYRBOLBGEW-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.03
Rot. Bonds1

About 3-amino-5-bromo-4-tert-butylbenzoic acid

3-amino-5-bromo-4-tert-butylbenzoic acid (PubChem CID 11959016) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 3-amino-5-bromo-4-tert-butylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-bromo-4-tert-butylbenzoic acid
PubChem CID11959016
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name3-amino-5-bromo-4-tert-butylbenzoic acid
SMILESCC(C)(C)c1c(N)cc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO2/c1-11(2,3)9-7(12)4-6(10(14)15)5-8(9)13/h4-5H,13H2,1-3H3,(H,14,15)
InChIKeySBMQFYRBOLBGEW-UHFFFAOYSA-N
XLogP3.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.03
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

3-amino-5-bromo-4-fluorobenzoic acid
CID 74891884
3-amino-4-bromo-5-methylbenzoic acid
CID 84693225
4-amino-3-bromo-5-fluorobenzoic acid;hydrochloride
CID 70622894
4-amino-5-bromobenzene-1,3-dicarboxylic acid
CID 43828796
4-amino-3-bromo-1-methylindole-6-carboxylic acid
CID 84712282
4-amino-3-bromo-5-iodobenzoic acid
CID 57367891
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
3,5-dibromo-4-(methylamino)benzoic acid
CID 170560173
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
4-amino-3-bromo-1H-indole-6-carboxylic acid
CID 84708356
4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
CID 70624038

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-4-tert-butylbenzoic acid?
The IUPAC name of 3-amino-5-bromo-4-tert-butylbenzoic acid (CID 11959016) is 3-amino-5-bromo-4-tert-butylbenzoic acid.
What is the SMILES notation for 3-amino-5-bromo-4-tert-butylbenzoic acid?
The canonical SMILES for 3-amino-5-bromo-4-tert-butylbenzoic acid is CC(C)(C)c1c(N)cc(C(=O)O)cc1Br.
What is the InChIKey of 3-amino-5-bromo-4-tert-butylbenzoic acid?
The InChIKey is SBMQFYRBOLBGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-11(2,3)9-7(12)4-6(10(14)15)5-8(9)13/h4-5H,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-5-bromo-4-tert-butylbenzoic acid?
3-amino-5-bromo-4-tert-butylbenzoic acid has a molecular weight of 272.14 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-4-tert-butylbenzoic acid is sourced from PubChem (CID 11959016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).