2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid

C13H14N2O4 — CID 114161543

IUPAC2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CC)NC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H14N2O4/c1-3-8(4-2)14-13(19)15-10-7-5-6-9(11(10)16)12(17)18/h1,5-8,16H,4H2,2H3,(H,17,18)(H2,14,15,19)
InChIKeyBEOTVLMCVCSABH-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.62
Rot. Bonds4

About 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid

2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid (PubChem CID 114161543) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
PubChem CID114161543
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CC)NC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H14N2O4/c1-3-8(4-2)14-13(19)15-10-7-5-6-9(11(10)16)12(17)18/h1,5-8,16H,4H2,2H3,(H,17,18)(H2,14,15,19)
InChIKeyBEOTVLMCVCSABH-UHFFFAOYSA-N
XLogP1.62
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232069
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202
4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232020
2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 104833506
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
2-methyl-5-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232291
2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283408
2-hydroxy-3-(prop-2-ynoylamino)benzoic acid
CID 104832869
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 114418307
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid (CID 114161543) is 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid is C#CC(CC)NC(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The InChIKey is BEOTVLMCVCSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-8(4-2)14-13(19)15-10-7-5-6-9(11(10)16)12(17)18/h1,5-8,16H,4H2,2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114161543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).