2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid

C12H14BrNO3 — CID 115295714

IUPAC2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-12(2,3)11(17)14-7-4-5-9(13)8(6-7)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKeyLXPXUGAKBIMIIV-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.13
Rot. Bonds2

About 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid

2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid (PubChem CID 115295714) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
PubChem CID115295714
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-12(2,3)11(17)14-7-4-5-9(13)8(6-7)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKeyLXPXUGAKBIMIIV-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
CID 114032535
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-(prop-2-ynoylamino)benzoic acid
CID 115295796
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid
CID 121392515
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 115295599
4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
CID 102492608
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
CID 115296972
2-bromo-5-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 115295936
5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
CID 114327952

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid (CID 115295714) is 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid is CC(C)(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid?
The InChIKey is LXPXUGAKBIMIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-12(2,3)11(17)14-7-4-5-9(13)8(6-7)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid?
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid has a molecular weight of 300.15 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid is sourced from PubChem (CID 115295714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).