3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid

C13H14BrNO2 — CID 102823262

IUPAC3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(c1cc(Br)cc(C(=O)O)c1)C1CC1
InChIInChI=1S/C13H14BrNO2/c1-2-5-15(11-3-4-11)12-7-9(13(16)17)6-10(14)8-12/h2,6-8,11H,1,3-5H2,(H,16,17)
InChIKeyKZCNZBXCRKYKHI-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.30
Rot. Bonds5

About 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid

3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid (PubChem CID 102823262) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid
PubChem CID102823262
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(c1cc(Br)cc(C(=O)O)c1)C1CC1
InChIInChI=1S/C13H14BrNO2/c1-2-5-15(11-3-4-11)12-7-9(13(16)17)6-10(14)8-12/h2,6-8,11H,1,3-5H2,(H,16,17)
InChIKeyKZCNZBXCRKYKHI-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid (CID 102823262) is 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid is C=CCN(c1cc(Br)cc(C(=O)O)c1)C1CC1.
What is the InChIKey of 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid?
The InChIKey is KZCNZBXCRKYKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-5-15(11-3-4-11)12-7-9(13(16)17)6-10(14)8-12/h2,6-8,11H,1,3-5H2,(H,16,17).
What are the key properties of 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid?
3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid has a molecular weight of 296.16 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid is sourced from PubChem (CID 102823262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).