2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid

C12H9Br2NO3 — CID 107971562

IUPAC2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H9Br2NO3/c1-2-3-15(7-11(16)17)12(18)8-4-9(13)6-10(14)5-8/h1,4-6H,3,7H2,(H,16,17)
InChIKeyDTEUAAYJDBHIQA-UHFFFAOYSA-N
MW375.02 g/mol
LogP2.37
Rot. Bonds4

About 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid

2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid (PubChem CID 107971562) has the molecular formula C12H9Br2NO3 and a molecular weight of 375.02 g/mol. Its IUPAC name is 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
PubChem CID107971562
Molecular FormulaC12H9Br2NO3
Molecular Weight375.02 g/mol
Exact Mass372.89
IUPAC Name2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H9Br2NO3/c1-2-3-15(7-11(16)17)12(18)8-4-9(13)6-10(14)5-8/h1,4-6H,3,7H2,(H,16,17)
InChIKeyDTEUAAYJDBHIQA-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.02
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
CID 79273777
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79275282
2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid
CID 112750881
2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetic acid
CID 107937807
2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279952
2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid
CID 104850711
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
N,N-bis(prop-2-ynyl)benzamide
CID 11790147
2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79271757
2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283373

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid (CID 107971562) is 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid?
The InChIKey is DTEUAAYJDBHIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO3/c1-2-3-15(7-11(16)17)12(18)8-4-9(13)6-10(14)5-8/h1,4-6H,3,7H2,(H,16,17).
What are the key properties of 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid?
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid has a molecular weight of 375.02 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 107971562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).