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

C11H12BrNO2 — CID 102823254

IUPAC3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H12BrNO2/c1-3-4-13(2)10-6-8(11(14)15)5-9(12)7-10/h3,5-7H,1,4H2,2H3,(H,14,15)
InChIKeyDFZCPWRKPUJUCP-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.77
Rot. Bonds4

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

3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid (PubChem CID 102823254) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid
PubChem CID102823254
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H12BrNO2/c1-3-4-13(2)10-6-8(11(14)15)5-9(12)7-10/h3,5-7H,1,4H2,2H3,(H,14,15)
InChIKeyDFZCPWRKPUJUCP-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[cyclopropyl(prop-2-enyl)amino]benzoic acid
CID 102823262
3-bromo-5-[butyl(methyl)amino]benzoic acid
CID 102822651
3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
CID 102823249
3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
CID 102822854
3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
CID 102822866
3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 102822872
3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
CID 102822921
3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
CID 102822850
3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 102822998
3-[ethyl(methyl)amino]-5-hydroxybenzoic acid
CID 54216007
3-bromo-5-chloro-N-methyl-N-prop-2-enylbenzamide
CID 104952959
3-bromo-5-methyl-N,N-bis(prop-2-enyl)benzamide
CID 104851837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid (CID 102823254) is 3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid is C=CCN(C)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid?
The InChIKey is DFZCPWRKPUJUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-3-4-13(2)10-6-8(11(14)15)5-9(12)7-10/h3,5-7H,1,4H2,2H3,(H,14,15).
What are the key properties of 3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid?
3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid has a molecular weight of 270.13 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid is sourced from PubChem (CID 102823254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).