2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid

C12H12BrNO4 — CID 107729428

IUPAC2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H12BrNO4/c1-2-5-14(7-11(16)17)12(18)9-6-8(13)3-4-10(9)15/h2-4,6,15H,1,5,7H2,(H,16,17)
InChIKeyUSLROALBVXQZLI-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.87
Rot. Bonds5

About 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid

2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid (PubChem CID 107729428) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
PubChem CID107729428
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H12BrNO4/c1-2-5-14(7-11(16)17)12(18)9-6-8(13)3-4-10(9)15/h2-4,6,15H,1,5,7H2,(H,16,17)
InChIKeyUSLROALBVXQZLI-UHFFFAOYSA-N
XLogP1.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
2-[(5-bromo-2-hydroxybenzoyl)-ethylamino]acetic acid
CID 107729311
2-[(5-bromo-2-hydroxybenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 107729298
2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid
CID 79263284
2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid
CID 79264548
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 81290807
2-[carboxymethyl-(2-hydroxy-5-iodobenzoyl)amino]acetic acid
CID 107731336
5-bromo-N,N-diethyl-2-hydroxybenzamide;N-ethylethanamine
CID 157374545
2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79262329

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid (CID 107729428) is 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1cc(Br)ccc1O.
What is the InChIKey of 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid?
The InChIKey is USLROALBVXQZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-2-5-14(7-11(16)17)12(18)9-6-8(13)3-4-10(9)15/h2-4,6,15H,1,5,7H2,(H,16,17).
What are the key properties of 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid?
2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid has a molecular weight of 314.14 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 107729428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).