3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid

C14H16N6O6 — CID 57288153

IUPAC3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
SMILES[H]/N=C(\N)N(CCCc1[nH]c(=O)n(-c2cccc(C(=O)O)c2)c1O)[N+](=O)[O-]
InChIInChI=1S/C14H16N6O6/c15-13(16)18(20(25)26)6-2-5-10-11(21)19(14(24)17-10)9-4-1-3-8(7-9)12(22)23/h1,3-4,7,21H,2,5-6H2,(H3,15,16)(H,17,24)(H,22,23)
InChIKeyVORJJGIFWPWHAK-UHFFFAOYSA-N
MW364.32 g/mol
LogP-0.11
Rot. Bonds7

About 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid

3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid (PubChem CID 57288153) has the molecular formula C14H16N6O6 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
PubChem CID57288153
Molecular FormulaC14H16N6O6
Molecular Weight364.32 g/mol
Exact Mass364.11
IUPAC Name3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
SMILES[H]/N=C(\N)N(CCCc1[nH]c(=O)n(-c2cccc(C(=O)O)c2)c1O)[N+](=O)[O-]
InChIInChI=1S/C14H16N6O6/c15-13(16)18(20(25)26)6-2-5-10-11(21)19(14(24)17-10)9-4-1-3-8(7-9)12(22)23/h1,3-4,7,21H,2,5-6H2,(H3,15,16)(H,17,24)(H,22,23)
InChIKeyVORJJGIFWPWHAK-UHFFFAOYSA-N
XLogP-0.11
TPSA191.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
CID 54268070
3-(2-oxo-3H-benzimidazol-1-yl)benzoic acid
CID 82513951
lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70545414
2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid
CID 87555565
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
magnesium;benzene-1,3-dicarboxylic acid;hydride;nitric acid
CID 173368565
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
6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
3-carbamoylbenzoic acid
CID 3014284

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid (CID 57288153) is 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid is [H]/N=C(\N)N(CCCc1[nH]c(=O)n(-c2cccc(C(=O)O)c2)c1O)[N+](=O)[O-].
What is the InChIKey of 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid?
The InChIKey is VORJJGIFWPWHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O6/c15-13(16)18(20(25)26)6-2-5-10-11(21)19(14(24)17-10)9-4-1-3-8(7-9)12(22)23/h1,3-4,7,21H,2,5-6H2,(H3,15,16)(H,17,24)(H,22,23).
What are the key properties of 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid?
3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid has a molecular weight of 364.32 g/mol, XLogP of -0.11, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid is sourced from PubChem (CID 57288153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).