2-bromo-5-(cyclobutanecarbonylamino)benzoic acid

C12H12BrNO3 — CID 115295680

IUPAC2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2CCC2)ccc1Br
InChIInChI=1S/C12H12BrNO3/c13-10-5-4-8(6-9(10)12(16)17)14-11(15)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)(H,16,17)
InChIKeyCVWBAPYXNWUQTK-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.89
Rot. Bonds3

About 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid

2-bromo-5-(cyclobutanecarbonylamino)benzoic acid (PubChem CID 115295680) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
PubChem CID115295680
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2CCC2)ccc1Br
InChIInChI=1S/C12H12BrNO3/c13-10-5-4-8(6-9(10)12(16)17)14-11(15)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)(H,16,17)
InChIKeyCVWBAPYXNWUQTK-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

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2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
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2-bromo-5-(piperidine-2-carbonylamino)benzoic acid
CID 115296363
2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779861
N-(3-amino-4-bromophenyl)cyclohexanecarboxamide
CID 79767895
2-bromo-5-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
CID 115296693
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
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N-(4-bromo-3-fluorophenyl)cyclopropanecarboxamide
CID 65436838

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid (CID 115295680) is 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid is O=C(O)c1cc(NC(=O)C2CCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid?
The InChIKey is CVWBAPYXNWUQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-10-5-4-8(6-9(10)12(16)17)14-11(15)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)(H,16,17).
What are the key properties of 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid?
2-bromo-5-(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 2-bromo-5-(cyclobutanecarbonylamino)benzoic acid is sourced from PubChem (CID 115295680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).