2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid

C12H13BrN2O5 — CID 115296804

IUPAC2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
SMILESCOC(=O)C(C)NC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H13BrN2O5/c1-6(11(18)20-2)14-12(19)15-7-3-4-9(13)8(5-7)10(16)17/h3-6H,1-2H3,(H,16,17)(H2,14,15,19)
InChIKeyCJORFUPMAAJGRD-UHFFFAOYSA-N
MW345.15 g/mol
LogP1.83
Rot. Bonds4

About 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid

2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid (PubChem CID 115296804) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
PubChem CID115296804
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
SMILESCOC(=O)C(C)NC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H13BrN2O5/c1-6(11(18)20-2)14-12(19)15-7-3-4-9(13)8(5-7)10(16)17/h3-6H,1-2H3,(H,16,17)(H2,14,15,19)
InChIKeyCJORFUPMAAJGRD-UHFFFAOYSA-N
XLogP1.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
CID 113480363
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid
CID 107209399
2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 115296717
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
methyl 2-[(4-carbamoylphenyl)carbamoylamino]propanoate
CID 70407448
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
CID 107795962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid (CID 115296804) is 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid is COC(=O)C(C)NC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid?
The InChIKey is CJORFUPMAAJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-6(11(18)20-2)14-12(19)15-7-3-4-9(13)8(5-7)10(16)17/h3-6H,1-2H3,(H,16,17)(H2,14,15,19).
What are the key properties of 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid?
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid has a molecular weight of 345.15 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 115296804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).