3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid

C13H15N3O4 — CID 54268070

IUPAC3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
SMILESNCCCc1[nH]c(=O)n(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C13H15N3O4/c14-6-2-5-10-11(17)16(13(20)15-10)9-4-1-3-8(7-9)12(18)19/h1,3-4,7,17H,2,5-6,14H2,(H,15,20)(H,18,19)
InChIKeyRIEFUWDDHZENPU-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.46
Rot. Bonds5

About 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid

3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid (PubChem CID 54268070) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
PubChem CID54268070
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
SMILESNCCCc1[nH]c(=O)n(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C13H15N3O4/c14-6-2-5-10-11(17)16(13(20)15-10)9-4-1-3-8(7-9)12(18)19/h1,3-4,7,17H,2,5-6,14H2,(H,15,20)(H,18,19)
InChIKeyRIEFUWDDHZENPU-UHFFFAOYSA-N
XLogP0.46
TPSA121.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
CID 57288153
3-(2-oxo-3H-benzimidazol-1-yl)benzoic acid
CID 82513951
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70545414
3-(2,4-dioxopyrimidin-1-yl)benzoic acid
CID 83487310
4-hydroxy-5-(2-methylsulfanylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 54282779
3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
CID 107409486
3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 16774187
3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoic acid
CID 57264705
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid
CID 61069830

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid (CID 54268070) is 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid is NCCCc1[nH]c(=O)n(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid?
The InChIKey is RIEFUWDDHZENPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-6-2-5-10-11(17)16(13(20)15-10)9-4-1-3-8(7-9)12(18)19/h1,3-4,7,17H,2,5-6,14H2,(H,15,20)(H,18,19).
What are the key properties of 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid?
3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid is sourced from PubChem (CID 54268070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).