3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one

C9H7N3O6 — CID 72709585

IUPAC3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C1(O)C[N+](=O)[O-]
InChIInChI=1S/C9H7N3O6/c13-8-9(14,4-11(15)16)6-3-5(12(17)18)1-2-7(6)10-8/h1-3,14H,4H2,(H,10,13)
InChIKeyPLQAWPSMJSDNCF-UHFFFAOYSA-N
MW253.17 g/mol
LogP0.01
Rot. Bonds3

About 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one

3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one (PubChem CID 72709585) has the molecular formula C9H7N3O6 and a molecular weight of 253.17 g/mol. Its IUPAC name is 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
PubChem CID72709585
Molecular FormulaC9H7N3O6
Molecular Weight253.17 g/mol
Exact Mass253.03
IUPAC Name3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C1(O)C[N+](=O)[O-]
InChIInChI=1S/C9H7N3O6/c13-8-9(14,4-11(15)16)6-3-5(12(17)18)1-2-7(6)10-8/h1-3,14H,4H2,(H,10,13)
InChIKeyPLQAWPSMJSDNCF-UHFFFAOYSA-N
XLogP0.01
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one
CID 129396744
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one
CID 2966203
5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 2898684
(3R)-5-fluoro-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502316
(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7455459
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2966150
(3S)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7428045
(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one
CID 177464265
5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
CID 3921071

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one?
The IUPAC name of 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one (CID 72709585) is 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one?
The canonical SMILES for 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C1(O)C[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one?
The InChIKey is PLQAWPSMJSDNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O6/c13-8-9(14,4-11(15)16)6-3-5(12(17)18)1-2-7(6)10-8/h1-3,14H,4H2,(H,10,13).
What are the key properties of 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one?
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one has a molecular weight of 253.17 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one is sourced from PubChem (CID 72709585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).