3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid

C15H16BrNO3 — CID 107812376

IUPAC3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C15H16BrNO3/c16-12-4-3-10(15(19)20)7-13(12)17-14(18)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18)(H,19,20)
InChIKeyFGJYYZBWXLHZOV-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.52
Rot. Bonds3

About 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid

3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid (PubChem CID 107812376) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid.

Molecular Properties

Compound Name3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid
PubChem CID107812376
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C15H16BrNO3/c16-12-4-3-10(15(19)20)7-13(12)17-14(18)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18)(H,19,20)
InChIKeyFGJYYZBWXLHZOV-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-5-fluorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 103753355
(1R,2R,4R)-N-(2-bromophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6952490
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid
CID 107812584
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
CID 114003825
3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid
CID 107813555
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
(1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98753327
methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate
CID 98434592
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
CID 98115664
(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129425746
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76935561
4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
CID 43209946

Frequently Asked Questions

What is the IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid?
The IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid (CID 107812376) is 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid.
What is the SMILES notation for 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid?
The canonical SMILES for 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid is O=C(O)c1ccc(Br)c(NC(=O)C2CC3CCC2C3)c1.
What is the InChIKey of 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid?
The InChIKey is FGJYYZBWXLHZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-12-4-3-10(15(19)20)7-13(12)17-14(18)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid?
3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid has a molecular weight of 338.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid is sourced from PubChem (CID 107812376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).