3-(2-bromobutanoylamino)-4-hydroxybenzoic acid

C11H12BrNO4 — CID 108730255

IUPAC3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
SMILESCCC(Br)C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C11H12BrNO4/c1-2-7(12)10(15)13-8-5-6(11(16)17)3-4-9(8)14/h3-5,7,14H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyQINGEJFMFADGLM-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.20
Rot. Bonds4

About 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid

3-(2-bromobutanoylamino)-4-hydroxybenzoic acid (PubChem CID 108730255) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
PubChem CID108730255
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
SMILESCCC(Br)C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C11H12BrNO4/c1-2-7(12)10(15)13-8-5-6(11(16)17)3-4-9(8)14/h3-5,7,14H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyQINGEJFMFADGLM-UHFFFAOYSA-N
XLogP2.20
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
CID 107265225
2-bromo-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 56766376
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
CID 108744856
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
3-(ethylsulfanylamino)-4-hydroxybenzoic acid
CID 152581064
4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 108753851
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 52904928
2-bromo-N-(2-tert-butylphenyl)butanamide
CID 62855574
2-bromo-N-(3-hydroxy-4-methylphenyl)butanamide
CID 21343940

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid?
The IUPAC name of 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid (CID 108730255) is 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid is CCC(Br)C(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid?
The InChIKey is QINGEJFMFADGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-2-7(12)10(15)13-8-5-6(11(16)17)3-4-9(8)14/h3-5,7,14H,2H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid?
3-(2-bromobutanoylamino)-4-hydroxybenzoic acid has a molecular weight of 302.12 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromobutanoylamino)-4-hydroxybenzoic acid is sourced from PubChem (CID 108730255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).