3-bromo-4-(prop-2-ynoxyamino)benzoic acid

C10H8BrNO3 — CID 130632592

IUPAC3-bromo-4-(prop-2-ynoxyamino)benzoic acid
SMILESC#CCONc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H8BrNO3/c1-2-5-15-12-9-4-3-7(10(13)14)6-8(9)11/h1,3-4,6,12H,5H2,(H,13,14)
InChIKeyJIJCMHKCSGYFSW-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.12
Rot. Bonds4

About 3-bromo-4-(prop-2-ynoxyamino)benzoic acid

3-bromo-4-(prop-2-ynoxyamino)benzoic acid (PubChem CID 130632592) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 3-bromo-4-(prop-2-ynoxyamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(prop-2-ynoxyamino)benzoic acid
PubChem CID130632592
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name3-bromo-4-(prop-2-ynoxyamino)benzoic acid
SMILESC#CCONc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H8BrNO3/c1-2-5-15-12-9-4-3-7(10(13)14)6-8(9)11/h1,3-4,6,12H,5H2,(H,13,14)
InChIKeyJIJCMHKCSGYFSW-UHFFFAOYSA-N
XLogP2.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-(prop-2-ynoxyamino)benzoic acid
CID 130689659
5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid
CID 130658409
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 104763906
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid
CID 66318783
4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 114003942
3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103206033
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(prop-2-ynoxyamino)benzoic acid?
The IUPAC name of 3-bromo-4-(prop-2-ynoxyamino)benzoic acid (CID 130632592) is 3-bromo-4-(prop-2-ynoxyamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(prop-2-ynoxyamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(prop-2-ynoxyamino)benzoic acid is C#CCONc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(prop-2-ynoxyamino)benzoic acid?
The InChIKey is JIJCMHKCSGYFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-2-5-15-12-9-4-3-7(10(13)14)6-8(9)11/h1,3-4,6,12H,5H2,(H,13,14).
What are the key properties of 3-bromo-4-(prop-2-ynoxyamino)benzoic acid?
3-bromo-4-(prop-2-ynoxyamino)benzoic acid has a molecular weight of 270.08 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(prop-2-ynoxyamino)benzoic acid is sourced from PubChem (CID 130632592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).