4-bromo-3-(cyclobutanecarbonylamino)benzoic acid

C12H12BrNO3 — CID 107812424

IUPAC4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)C2CCC2)c1
InChIInChI=1S/C12H12BrNO3/c13-9-5-4-8(12(16)17)6-10(9)14-11(15)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)(H,16,17)
InChIKeyTUXXCSZNKJOTMW-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.89
Rot. Bonds3

About 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid

4-bromo-3-(cyclobutanecarbonylamino)benzoic acid (PubChem CID 107812424) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
PubChem CID107812424
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)C2CCC2)c1
InChIInChI=1S/C12H12BrNO3/c13-9-5-4-8(12(16)17)6-10(9)14-11(15)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)(H,16,17)
InChIKeyTUXXCSZNKJOTMW-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
CID 114003825
3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid
CID 107813555
N-(2-bromo-5-chlorophenyl)cyclobutanecarboxamide
CID 81272636
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
N-(2-bromo-5-chlorophenyl)cyclohexanecarboxamide
CID 81272184
4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 107812525
3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid
CID 107812376
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 107814156
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129425746

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid (CID 107812424) is 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid is O=C(O)c1ccc(Br)c(NC(=O)C2CCC2)c1.
What is the InChIKey of 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid?
The InChIKey is TUXXCSZNKJOTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-9-5-4-8(12(16)17)6-10(9)14-11(15)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)(H,16,17).
What are the key properties of 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid?
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid has a molecular weight of 298.14 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(cyclobutanecarbonylamino)benzoic acid is sourced from PubChem (CID 107812424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).