2-fluoro-5-(prop-2-ynoylamino)benzoic acid

C10H6FNO3 — CID 60826074

IUPAC2-fluoro-5-(prop-2-ynoylamino)benzoic acid
SMILESC#CC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H6FNO3/c1-2-9(13)12-6-3-4-8(11)7(5-6)10(14)15/h1,3-5H,(H,12,13)(H,14,15)
InChIKeyCECGUWATLRTFQC-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.10
Rot. Bonds2

About 2-fluoro-5-(prop-2-ynoylamino)benzoic acid

2-fluoro-5-(prop-2-ynoylamino)benzoic acid (PubChem CID 60826074) has the molecular formula C10H6FNO3 and a molecular weight of 207.16 g/mol. Its IUPAC name is 2-fluoro-5-(prop-2-ynoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(prop-2-ynoylamino)benzoic acid
PubChem CID60826074
Molecular FormulaC10H6FNO3
Molecular Weight207.16 g/mol
Exact Mass207.03
IUPAC Name2-fluoro-5-(prop-2-ynoylamino)benzoic acid
SMILESC#CC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H6FNO3/c1-2-9(13)12-6-3-4-8(11)7(5-6)10(14)15/h1,3-5H,(H,12,13)(H,14,15)
InChIKeyCECGUWATLRTFQC-UHFFFAOYSA-N
XLogP1.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(prop-2-ynoylamino)benzoic acid
CID 115295796
2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79286925
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
5-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
CID 64766907
5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
CID 114327952
2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid
CID 83020637
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589277
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
5-[(2-amino-2-oxoethyl)carbamoylamino]-2-fluorobenzoic acid
CID 61187824
2-fluoro-5-(oxolane-3-carbonylamino)benzoic acid
CID 61270294

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(prop-2-ynoylamino)benzoic acid?
The IUPAC name of 2-fluoro-5-(prop-2-ynoylamino)benzoic acid (CID 60826074) is 2-fluoro-5-(prop-2-ynoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(prop-2-ynoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-5-(prop-2-ynoylamino)benzoic acid is C#CC(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-(prop-2-ynoylamino)benzoic acid?
The InChIKey is CECGUWATLRTFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO3/c1-2-9(13)12-6-3-4-8(11)7(5-6)10(14)15/h1,3-5H,(H,12,13)(H,14,15).
What are the key properties of 2-fluoro-5-(prop-2-ynoylamino)benzoic acid?
2-fluoro-5-(prop-2-ynoylamino)benzoic acid has a molecular weight of 207.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(prop-2-ynoylamino)benzoic acid is sourced from PubChem (CID 60826074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).