2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde

C10H7FN2O4 — CID 174892254

IUPAC2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1CN(F)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C10H7FN2O4/c11-12-4-7(9(15)5-14)6-2-1-3-8(10(6)12)13(16)17/h1-3,5,7H,4H2
InChIKeyCEBSPUSSUNCKRU-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.15
Rot. Bonds3

About 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde

2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde (PubChem CID 174892254) has the molecular formula C10H7FN2O4 and a molecular weight of 238.17 g/mol. Its IUPAC name is 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
PubChem CID174892254
Molecular FormulaC10H7FN2O4
Molecular Weight238.17 g/mol
Exact Mass238.04
IUPAC Name2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1CN(F)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C10H7FN2O4/c11-12-4-7(9(15)5-14)6-2-1-3-8(10(6)12)13(16)17/h1-3,5,7H,4H2
InChIKeyCEBSPUSSUNCKRU-UHFFFAOYSA-N
XLogP1.15
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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

2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
CID 174892679
tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene
CID 174723133
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122
1-(2-fluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 75993954
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]acetamide
CID 133341822
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid
CID 115932189
11-(difluoromethylidene)-3-nitrotricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 16679384
1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715280

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde (CID 174892254) is 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde is O=CC(=O)C1CN(F)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde?
The InChIKey is CEBSPUSSUNCKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O4/c11-12-4-7(9(15)5-14)6-2-1-3-8(10(6)12)13(16)17/h1-3,5,7H,4H2.
What are the key properties of 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde?
2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde has a molecular weight of 238.17 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174892254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).