3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one

C12H9N5O4 — CID 3707999

IUPAC3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one
SMILESCn1c(N)nc(O)c1C1=c2cc([N+](=O)[O-])ccc2=NC1=O
InChIInChI=1S/C12H9N5O4/c1-16-9(11(19)15-12(16)13)8-6-4-5(17(20)21)2-3-7(6)14-10(8)18/h2-4,19H,1H3,(H2,13,15)
InChIKeyKAWPZGOMDJMIBI-UHFFFAOYSA-N
MW287.24 g/mol
LogP-1.03
Rot. Bonds2

About 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one

3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one (PubChem CID 3707999) has the molecular formula C12H9N5O4 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one.

Molecular Properties

Compound Name3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one
PubChem CID3707999
Molecular FormulaC12H9N5O4
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Name3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one
SMILESCn1c(N)nc(O)c1C1=c2cc([N+](=O)[O-])ccc2=NC1=O
InChIInChI=1S/C12H9N5O4/c1-16-9(11(19)15-12(16)13)8-6-4-5(17(20)21)2-3-7(6)14-10(8)18/h2-4,19H,1H3,(H2,13,15)
InChIKeyKAWPZGOMDJMIBI-UHFFFAOYSA-N
XLogP-1.03
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 135597759
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CID 135597795
3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one
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CID 135582185
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CID 676758
1-methyl-6-nitroquinazolin-2-one
CID 135386678
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
3-hydroxy-4-methoxy-1-methyl-7-nitroquinolin-2-one
CID 23300518
2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol
CID 23504308
4-methylphenol;4-nitrophenol
CID 68529378
3-nitroacridin-9-amine
CID 26592

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one?
The IUPAC name of 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one (CID 3707999) is 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one.
What is the SMILES notation for 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one?
The canonical SMILES for 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one is Cn1c(N)nc(O)c1C1=c2cc([N+](=O)[O-])ccc2=NC1=O.
What is the InChIKey of 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one?
The InChIKey is KAWPZGOMDJMIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4/c1-16-9(11(19)15-12(16)13)8-6-4-5(17(20)21)2-3-7(6)14-10(8)18/h2-4,19H,1H3,(H2,13,15).
What are the key properties of 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one?
3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one has a molecular weight of 287.24 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one is sourced from PubChem (CID 3707999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).