3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid

C11H11BrN2O5 — CID 61317730

IUPAC3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1Br)C(=O)NC(N)=O
InChIInChI=1S/C11H11BrN2O5/c1-5(9(15)14-11(13)18)19-8-3-2-6(10(16)17)4-7(8)12/h2-5H,1H3,(H,16,17)(H3,13,14,15,18)
InChIKeyJJRSJMGLLZEDEE-UHFFFAOYSA-N
MW331.12 g/mol
LogP1.11
Rot. Bonds4

About 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid

3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 61317730) has the molecular formula C11H11BrN2O5 and a molecular weight of 331.12 g/mol. Its IUPAC name is 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID61317730
Molecular FormulaC11H11BrN2O5
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1Br)C(=O)NC(N)=O
InChIInChI=1S/C11H11BrN2O5/c1-5(9(15)14-11(13)18)19-8-3-2-6(10(16)17)4-7(8)12/h2-5H,1H3,(H,16,17)(H3,13,14,15,18)
InChIKeyJJRSJMGLLZEDEE-UHFFFAOYSA-N
XLogP1.11
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 63052137
(2S)-2-(4-bromo-2-chlorophenoxy)-N-carbamoylpropanamide
CID 2638136
methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 25467110
methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 24652239
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide
CID 78937100
4-methoxy-3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43117185
2-(4-amino-2-methoxyphenoxy)-N-carbamoylpropanamide
CID 55036205
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide
CID 43277601
2-(2-bromo-4-methylphenoxy)propanehydrazide
CID 2789718

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 61317730) is 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid is CC(Oc1ccc(C(=O)O)cc1Br)C(=O)NC(N)=O.
What is the InChIKey of 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is JJRSJMGLLZEDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O5/c1-5(9(15)14-11(13)18)19-8-3-2-6(10(16)17)4-7(8)12/h2-5H,1H3,(H,16,17)(H3,13,14,15,18).
What are the key properties of 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid?
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 331.12 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 61317730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).