4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid

C13H13Br2NO3 — CID 167797220

IUPAC4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CC(Br)(Br)C2)cc1
InChIInChI=1S/C13H13Br2NO3/c14-13(15)5-10(6-13)11(17)16-7-8-1-3-9(4-2-8)12(18)19/h1-4,10H,5-7H2,(H,16,17)(H,18,19)
InChIKeyQPSDFRCVCYTHIO-UHFFFAOYSA-N
MW391.06 g/mol
LogP2.90
Rot. Bonds4

About 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid

4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid (PubChem CID 167797220) has the molecular formula C13H13Br2NO3 and a molecular weight of 391.06 g/mol. Its IUPAC name is 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid
PubChem CID167797220
Molecular FormulaC13H13Br2NO3
Molecular Weight391.06 g/mol
Exact Mass388.93
IUPAC Name4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CC(Br)(Br)C2)cc1
InChIInChI=1S/C13H13Br2NO3/c14-13(15)5-10(6-13)11(17)16-7-8-1-3-9(4-2-8)12(18)19/h1-4,10H,5-7H2,(H,16,17)(H,18,19)
InChIKeyQPSDFRCVCYTHIO-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid
CID 63005459
4-[[[3-(4-fluorophenyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 136558020
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
CID 45423811
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
CID 124703905
4-[[[(2S)-piperidine-2-carbonyl]amino]methyl]benzoic acid
CID 103869345
4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668
4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
CID 43209946
4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid
CID 89222473
4-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]benzoic acid
CID 119165465

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid (CID 167797220) is 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C2CC(Br)(Br)C2)cc1.
What is the InChIKey of 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid?
The InChIKey is QPSDFRCVCYTHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO3/c14-13(15)5-10(6-13)11(17)16-7-8-1-3-9(4-2-8)12(18)19/h1-4,10H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid?
4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid has a molecular weight of 391.06 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 167797220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).