1-ethyl-5,7-dinitroindole-2,3-dione

C10H7N3O6 — CID 19772341

IUPAC1-ethyl-5,7-dinitroindole-2,3-dione
SMILESCCN1C(=O)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C10H7N3O6/c1-2-11-8-6(9(14)10(11)15)3-5(12(16)17)4-7(8)13(18)19/h3-4H,2H2,1H3
InChIKeyAOQGWTWTJPVVTD-UHFFFAOYSA-N
MW265.18 g/mol
LogP1.05
Rot. Bonds3

About 1-ethyl-5,7-dinitroindole-2,3-dione

1-ethyl-5,7-dinitroindole-2,3-dione (PubChem CID 19772341) has the molecular formula C10H7N3O6 and a molecular weight of 265.18 g/mol. Its IUPAC name is 1-ethyl-5,7-dinitroindole-2,3-dione.

Molecular Properties

Compound Name1-ethyl-5,7-dinitroindole-2,3-dione
PubChem CID19772341
Molecular FormulaC10H7N3O6
Molecular Weight265.18 g/mol
Exact Mass265.03
IUPAC Name1-ethyl-5,7-dinitroindole-2,3-dione
SMILESCCN1C(=O)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C10H7N3O6/c1-2-11-8-6(9(14)10(11)15)3-5(12(16)17)4-7(8)13(18)19/h3-4H,2H2,1H3
InChIKeyAOQGWTWTJPVVTD-UHFFFAOYSA-N
XLogP1.05
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate
CID 19772334
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CID 115967732
6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione
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1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one
CID 71300011
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
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2-methyl-1,3,5-trinitrobenzene
CID 87172748
1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one
CID 57127325
2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline
CID 54016601
2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one
CID 126842678
N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
CID 2775574
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
1,3,7-trinitrofluoren-9-one
CID 3117442

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,7-dinitroindole-2,3-dione?
The IUPAC name of 1-ethyl-5,7-dinitroindole-2,3-dione (CID 19772341) is 1-ethyl-5,7-dinitroindole-2,3-dione.
What is the SMILES notation for 1-ethyl-5,7-dinitroindole-2,3-dione?
The canonical SMILES for 1-ethyl-5,7-dinitroindole-2,3-dione is CCN1C(=O)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 1-ethyl-5,7-dinitroindole-2,3-dione?
The InChIKey is AOQGWTWTJPVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O6/c1-2-11-8-6(9(14)10(11)15)3-5(12(16)17)4-7(8)13(18)19/h3-4H,2H2,1H3.
What are the key properties of 1-ethyl-5,7-dinitroindole-2,3-dione?
1-ethyl-5,7-dinitroindole-2,3-dione has a molecular weight of 265.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,7-dinitroindole-2,3-dione is sourced from PubChem (CID 19772341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).