4-(prop-2-ynoxyamino)benzoic acid

C10H9NO3 — CID 130689659

IUPAC4-(prop-2-ynoxyamino)benzoic acid
SMILESC#CCONc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9NO3/c1-2-7-14-11-9-5-3-8(4-6-9)10(12)13/h1,3-6,11H,7H2,(H,12,13)
InChIKeyYWXJYLBSKXXFCL-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.36
Rot. Bonds4

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

4-(prop-2-ynoxyamino)benzoic acid (PubChem CID 130689659) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-(prop-2-ynoxyamino)benzoic acid.

Molecular Properties

Compound Name4-(prop-2-ynoxyamino)benzoic acid
PubChem CID130689659
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name4-(prop-2-ynoxyamino)benzoic acid
SMILESC#CCONc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9NO3/c1-2-7-14-11-9-5-3-8(4-6-9)10(12)13/h1,3-6,11H,7H2,(H,12,13)
InChIKeyYWXJYLBSKXXFCL-UHFFFAOYSA-N
XLogP1.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.36
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

3-bromo-4-(prop-2-ynoxyamino)benzoic acid
CID 130632592
4-(methoxyamino)benzoic acid
CID 58668568
sodium 4-(hydroxymethylamino)benzoic acid
CID 54612470
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465
6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid
CID 130682459
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
CID 24710947
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
4-prop-2-ynylsulfonylbenzoic acid
CID 43140558
terephthalic acid
CID 160582437
4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid
CID 138971401
4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 171987175
4-(oxidoamino)benzoic acid
CID 54746218

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-ynoxyamino)benzoic acid?
The IUPAC name of 4-(prop-2-ynoxyamino)benzoic acid (CID 130689659) is 4-(prop-2-ynoxyamino)benzoic acid.
What is the SMILES notation for 4-(prop-2-ynoxyamino)benzoic acid?
The canonical SMILES for 4-(prop-2-ynoxyamino)benzoic acid is C#CCONc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(prop-2-ynoxyamino)benzoic acid?
The InChIKey is YWXJYLBSKXXFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-2-7-14-11-9-5-3-8(4-6-9)10(12)13/h1,3-6,11H,7H2,(H,12,13).
What are the key properties of 4-(prop-2-ynoxyamino)benzoic acid?
4-(prop-2-ynoxyamino)benzoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-ynoxyamino)benzoic acid is sourced from PubChem (CID 130689659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).