4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C12H13BrClNO4 — CID 167731486

IUPAC4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1c(C(=O)O)ccc(Br)c1Cl
InChIInChI=1S/C12H13BrClNO4/c1-12(2,3)19-11(18)15-9-6(10(16)17)4-5-7(13)8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)
InChIKeyHRZHLVVDOFHXGL-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.15
Rot. Bonds2

About 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 167731486) has the molecular formula C12H13BrClNO4 and a molecular weight of 350.60 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID167731486
Molecular FormulaC12H13BrClNO4
Molecular Weight350.60 g/mol
Exact Mass348.97
IUPAC Name4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1c(C(=O)O)ccc(Br)c1Cl
InChIInChI=1S/C12H13BrClNO4/c1-12(2,3)19-11(18)15-9-6(10(16)17)4-5-7(13)8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)
InChIKeyHRZHLVVDOFHXGL-UHFFFAOYSA-N
XLogP4.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid
CID 175667065
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
CID 15033884
4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
CID 155684227
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate
CID 156869532
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 127019234
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid
CID 170566815
ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid
CID 91202780
tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 167731486) is 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is CC(C)(C)OC(=O)Nc1c(C(=O)O)ccc(Br)c1Cl.
What is the InChIKey of 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is HRZHLVVDOFHXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4/c1-12(2,3)19-11(18)15-9-6(10(16)17)4-5-7(13)8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 350.60 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 167731486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).