3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid

C11H11Br2NO2 — CID 103264467

IUPAC3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
SMILESC=C(Br)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H11Br2NO2/c1-7(12)5-14-6-9-3-2-8(11(15)16)4-10(9)13/h2-4,14H,1,5-6H2,(H,15,16)
InChIKeyDXWBJDLUIOHTSJ-UHFFFAOYSA-N
MW349.02 g/mol
LogP3.15
Rot. Bonds5

About 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid

3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid (PubChem CID 103264467) has the molecular formula C11H11Br2NO2 and a molecular weight of 349.02 g/mol. Its IUPAC name is 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
PubChem CID103264467
Molecular FormulaC11H11Br2NO2
Molecular Weight349.02 g/mol
Exact Mass346.92
IUPAC Name3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
SMILESC=C(Br)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H11Br2NO2/c1-7(12)5-14-6-9-3-2-8(11(15)16)4-10(9)13/h2-4,14H,1,5-6H2,(H,15,16)
InChIKeyDXWBJDLUIOHTSJ-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.02
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103263574
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
4-[(2-bromoprop-2-enylamino)methyl]-3-chlorobenzamide
CID 102665063
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid (CID 103264467) is 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid is C=C(Br)CNCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid?
The InChIKey is DXWBJDLUIOHTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO2/c1-7(12)5-14-6-9-3-2-8(11(15)16)4-10(9)13/h2-4,14H,1,5-6H2,(H,15,16).
What are the key properties of 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid?
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid has a molecular weight of 349.02 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid is sourced from PubChem (CID 103264467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).