2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid

C13H14N4O4 — CID 61461800

IUPAC2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCn1ccnc1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c18-11-2-1-9(7-10(11)12(19)20)16-13(21)15-4-6-17-5-3-14-8-17/h1-3,5,7-8,18H,4,6H2,(H,19,20)(H2,15,16,21)
InChIKeyHFSINURYHSUGJZ-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.11
Rot. Bonds5

About 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid

2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid (PubChem CID 61461800) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
PubChem CID61461800
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCn1ccnc1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c18-11-2-1-9(7-10(11)12(19)20)16-13(21)15-4-6-17-5-3-14-8-17/h1-3,5,7-8,18H,4,6H2,(H,19,20)(H2,15,16,21)
InChIKeyHFSINURYHSUGJZ-UHFFFAOYSA-N
XLogP1.11
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid (CID 61461800) is 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid is O=C(NCCn1ccnc1)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid?
The InChIKey is HFSINURYHSUGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-11-2-1-9(7-10(11)12(19)20)16-13(21)15-4-6-17-5-3-14-8-17/h1-3,5,7-8,18H,4,6H2,(H,19,20)(H2,15,16,21).
What are the key properties of 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid?
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61461800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).