2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C13H16BrNO4 — CID 127019234

IUPAC2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrNO4/c1-7-5-9(14)8(11(16)17)6-10(7)15-12(18)19-13(2,3)4/h5-6H,1-4H3,(H,15,18)(H,16,17)
InChIKeyQRWKDAKEEJZGCZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.80
Rot. Bonds2

About 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 127019234) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID127019234
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrNO4/c1-7-5-9(14)8(11(16)17)6-10(7)15-12(18)19-13(2,3)4/h5-6H,1-4H3,(H,15,18)(H,16,17)
InChIKeyQRWKDAKEEJZGCZ-UHFFFAOYSA-N
XLogP3.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate
CID 155906666
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 127019234) is 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is Cc1cc(Br)c(C(=O)O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is QRWKDAKEEJZGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-7-5-9(14)8(11(16)17)6-10(7)15-12(18)19-13(2,3)4/h5-6H,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 330.18 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 127019234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).