4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid

C13H13NO3 — CID 178070536

IUPAC4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC23CC(C2)C3)cc1
InChIInChI=1S/C13H13NO3/c15-11(14-13-5-8(6-13)7-13)9-1-3-10(4-2-9)12(16)17/h1-4,8H,5-7H2,(H,14,15)(H,16,17)
InChIKeySMZVJSWPVBBOJU-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.67
Rot. Bonds3

About 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid

4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid (PubChem CID 178070536) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
PubChem CID178070536
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC23CC(C2)C3)cc1
InChIInChI=1S/C13H13NO3/c15-11(14-13-5-8(6-13)7-13)9-1-3-10(4-2-9)12(16)17/h1-4,8H,5-7H2,(H,14,15)(H,16,17)
InChIKeySMZVJSWPVBBOJU-UHFFFAOYSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid?
The IUPAC name of 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid (CID 178070536) is 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid is O=C(O)c1ccc(C(=O)NC23CC(C2)C3)cc1.
What is the InChIKey of 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid?
The InChIKey is SMZVJSWPVBBOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-11(14-13-5-8(6-13)7-13)9-1-3-10(4-2-9)12(16)17/h1-4,8H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid?
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid is sourced from PubChem (CID 178070536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).