4-bromo-2-(but-3-en-2-ylamino)benzoic acid

C11H12BrNO2 — CID 114907517

IUPAC4-bromo-2-(but-3-en-2-ylamino)benzoic acid
SMILESC=CC(C)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-3-7(2)13-10-6-8(12)4-5-9(10)11(14)15/h3-7,13H,1H2,2H3,(H,14,15)
InChIKeyQZGUDTBEEXDWTJ-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.13
Rot. Bonds4

About 4-bromo-2-(but-3-en-2-ylamino)benzoic acid

4-bromo-2-(but-3-en-2-ylamino)benzoic acid (PubChem CID 114907517) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-bromo-2-(but-3-en-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(but-3-en-2-ylamino)benzoic acid
PubChem CID114907517
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name4-bromo-2-(but-3-en-2-ylamino)benzoic acid
SMILESC=CC(C)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-3-7(2)13-10-6-8(12)4-5-9(10)11(14)15/h3-7,13H,1H2,2H3,(H,14,15)
InChIKeyQZGUDTBEEXDWTJ-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 114907394
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid
CID 162649140
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
5-bromo-2-(but-3-en-2-ylamino)benzonitrile
CID 114890873
2-[1-(4-bromophenyl)ethylamino]-4-methylbenzoic acid
CID 63513424
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
4-bromo-2-(2-phenylpropylamino)benzoic acid
CID 114907492
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202518

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(but-3-en-2-ylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(but-3-en-2-ylamino)benzoic acid (CID 114907517) is 4-bromo-2-(but-3-en-2-ylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(but-3-en-2-ylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(but-3-en-2-ylamino)benzoic acid is C=CC(C)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(but-3-en-2-ylamino)benzoic acid?
The InChIKey is QZGUDTBEEXDWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-3-7(2)13-10-6-8(12)4-5-9(10)11(14)15/h3-7,13H,1H2,2H3,(H,14,15).
What are the key properties of 4-bromo-2-(but-3-en-2-ylamino)benzoic acid?
4-bromo-2-(but-3-en-2-ylamino)benzoic acid has a molecular weight of 270.13 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(but-3-en-2-ylamino)benzoic acid is sourced from PubChem (CID 114907517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).