2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid

C11H11BrN2O2 — CID 104800472

IUPAC2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cncc(Br)c1
InChIInChI=1S/C11H11BrN2O2/c1-2-3-14(8-11(15)16)7-9-4-10(12)6-13-5-9/h1,4-6H,3,7-8H2,(H,15,16)
InChIKeyWBLJTTNEBWJMCR-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.36
Rot. Bonds5

About 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid

2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 104800472) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID104800472
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cncc(Br)c1
InChIInChI=1S/C11H11BrN2O2/c1-2-3-14(8-11(15)16)7-9-4-10(12)6-13-5-9/h1,4-6H,3,7-8H2,(H,15,16)
InChIKeyWBLJTTNEBWJMCR-UHFFFAOYSA-N
XLogP1.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 105404684
2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284326
2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283008
2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid
CID 104800264
4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoic acid
CID 115741272
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 102845170
2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 114382089
2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 114280111
2-[benzyl-[(5-bromo-3-pyridinyl)methyl]amino]ethanol
CID 115610793
4-(5-bromo-3-pyridinyl)butanoic acid
CID 104813709
N-benzyl-2-bromo-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104811260
2-[1,2,4-oxadiazol-3-ylmethyl(prop-2-ynyl)amino]acetic acid
CID 79283098

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid (CID 104800472) is 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is WBLJTTNEBWJMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-3-14(8-11(15)16)7-9-4-10(12)6-13-5-9/h1,4-6H,3,7-8H2,(H,15,16).
What are the key properties of 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid?
2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 283.12 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 104800472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).