3-bromo-N-tert-butylbenzamide

C11H14BrNO — CID 603211

IUPAC3-bromo-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H14BrNO/c1-11(2,3)13-10(14)8-5-4-6-9(12)7-8/h4-7H,1-3H3,(H,13,14)
InChIKeyRCANCXBUPLNOOD-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.98
Rot. Bonds1

About 3-bromo-N-tert-butylbenzamide

3-bromo-N-tert-butylbenzamide (PubChem CID 603211) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-bromo-N-tert-butylbenzamide.

Molecular Properties

Compound Name3-bromo-N-tert-butylbenzamide
PubChem CID603211
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-bromo-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H14BrNO/c1-11(2,3)13-10(14)8-5-4-6-9(12)7-8/h4-7H,1-3H3,(H,13,14)
InChIKeyRCANCXBUPLNOOD-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-bromo-N-tert-butylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butylbenzamide?
The IUPAC name of 3-bromo-N-tert-butylbenzamide (CID 603211) is 3-bromo-N-tert-butylbenzamide.
What is the SMILES notation for 3-bromo-N-tert-butylbenzamide?
The canonical SMILES for 3-bromo-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-tert-butylbenzamide?
The InChIKey is RCANCXBUPLNOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-11(2,3)13-10(14)8-5-4-6-9(12)7-8/h4-7H,1-3H3,(H,13,14).
What are the key properties of 3-bromo-N-tert-butylbenzamide?
3-bromo-N-tert-butylbenzamide has a molecular weight of 256.14 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butylbenzamide is sourced from PubChem (CID 603211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).