5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid

C9H7BrN2O3 — CID 130658409

IUPAC5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid
SMILESC#CCONc1cc(C(=O)O)c(Br)cn1
InChIInChI=1S/C9H7BrN2O3/c1-2-3-15-12-8-4-6(9(13)14)7(10)5-11-8/h1,4-5H,3H2,(H,11,12)(H,13,14)
InChIKeyQYMVLBHNNXOAGW-UHFFFAOYSA-N
MW271.07 g/mol
LogP1.52
Rot. Bonds4

About 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid

5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid (PubChem CID 130658409) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid
PubChem CID130658409
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid
SMILESC#CCONc1cc(C(=O)O)c(Br)cn1
InChIInChI=1S/C9H7BrN2O3/c1-2-3-15-12-8-4-6(9(13)14)7(10)5-11-8/h1,4-5H,3H2,(H,11,12)(H,13,14)
InChIKeyQYMVLBHNNXOAGW-UHFFFAOYSA-N
XLogP1.52
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(2-bromoprop-2-enylamino)pyridine-4-carboxylic acid
CID 130572381
3-bromo-4-(prop-2-ynoxyamino)benzoic acid
CID 130632592
6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid
CID 130682459
5-bromo-2-iodopyridine-4-carboxylic acid
CID 131261755
4-(prop-2-ynoxyamino)benzoic acid
CID 130689659
6-bromo-2-methyl-N-prop-2-ynoxypyrimidin-4-amine
CID 130605439
5-bromo-2-methylsulfanylpyridine-4-carboxylic acid
CID 130572390
3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid
CID 87587251
6-methyl-4-(prop-2-ynylamino)pyridine-3-carboxylic acid
CID 81232269
5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid
CID 106429424
4-hydroxy-2-prop-2-ynoxybenzoic acid
CID 156621026
5-bromopyridazine-4-carboxylic acid
CID 118817051

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid (CID 130658409) is 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid is C#CCONc1cc(C(=O)O)c(Br)cn1.
What is the InChIKey of 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid?
The InChIKey is QYMVLBHNNXOAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c1-2-3-15-12-8-4-6(9(13)14)7(10)5-11-8/h1,4-5H,3H2,(H,11,12)(H,13,14).
What are the key properties of 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid?
5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid has a molecular weight of 271.07 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 130658409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).