methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate

C12H14BrNO4 — CID 108744856

IUPACmethyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
SMILESCCC(Br)C(=O)Nc1ccc(C(=O)OC)cc1O
InChIInChI=1S/C12H14BrNO4/c1-3-8(13)11(16)14-9-5-4-7(6-10(9)15)12(17)18-2/h4-6,8,15H,3H2,1-2H3,(H,14,16)
InChIKeyAZFQTDXXKKPKJN-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.29
Rot. Bonds4

About methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate

methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate (PubChem CID 108744856) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
PubChem CID108744856
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Namemethyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
SMILESCCC(Br)C(=O)Nc1ccc(C(=O)OC)cc1O
InChIInChI=1S/C12H14BrNO4/c1-3-8(13)11(16)14-9-5-4-7(6-10(9)15)12(17)18-2/h4-6,8,15H,3H2,1-2H3,(H,14,16)
InChIKeyAZFQTDXXKKPKJN-UHFFFAOYSA-N
XLogP2.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169080766
methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate
CID 108744866
3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
CID 108730255
(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 52904928
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate
CID 108744888
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 3-amino-4-(2-ethylbutanoylamino)benzoate
CID 110481379
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
2-bromo-N-(4-chloro-2-iodophenyl)butanamide
CID 107624936
methyl 4-[(2-bromobenzoyl)amino]-3-hydroxybenzoate
CID 108767103

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate?
The IUPAC name of methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate (CID 108744856) is methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate?
The canonical SMILES for methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate is CCC(Br)C(=O)Nc1ccc(C(=O)OC)cc1O.
What is the InChIKey of methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate?
The InChIKey is AZFQTDXXKKPKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-3-8(13)11(16)14-9-5-4-7(6-10(9)15)12(17)18-2/h4-6,8,15H,3H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate?
methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate has a molecular weight of 316.15 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate is sourced from PubChem (CID 108744856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).