2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid

C13H14N2O4 — CID 106222968

IUPAC2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
SMILESC#CCCCNC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c1-2-3-4-7-14-13(19)15-9-5-6-11(16)10(8-9)12(17)18/h1,5-6,8,16H,3-4,7H2,(H,17,18)(H2,14,15,19)
InChIKeyQXBJCYMHQBIINE-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.63
Rot. Bonds5

About 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid

2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid (PubChem CID 106222968) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
PubChem CID106222968
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
SMILESC#CCCCNC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c1-2-3-4-7-14-13(19)15-9-5-6-11(16)10(8-9)12(17)18/h1,5-6,8,16H,3-4,7H2,(H,17,18)(H2,14,15,19)
InChIKeyQXBJCYMHQBIINE-UHFFFAOYSA-N
XLogP1.63
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
CID 115521245
1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 106222794
2-hydroxy-5-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206291
1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
CID 103757513
1-(3,5-dichlorophenyl)-3-pent-4-ynylurea
CID 103709982
5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid
CID 106222767
2-hydroxy-5-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63829460
2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid
CID 67326284
2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61200541
2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
CID 106222868
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid?
The IUPAC name of 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid (CID 106222968) is 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid is C#CCCCNC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid?
The InChIKey is QXBJCYMHQBIINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-3-4-7-14-13(19)15-9-5-6-11(16)10(8-9)12(17)18/h1,5-6,8,16H,3-4,7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid?
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106222968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).