5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one

C13H17N3O4 — CID 62349261

IUPAC5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one
SMILESCC(C)NCCOc1cc2c(cc1[N+](=O)[O-])CC(=O)N2
InChIInChI=1S/C13H17N3O4/c1-8(2)14-3-4-20-12-7-10-9(6-13(17)15-10)5-11(12)16(18)19/h5,7-8,14H,3-4,6H2,1-2H3,(H,15,17)
InChIKeyAQYZVNPUGNBJCX-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.47
Rot. Bonds6

About 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one

5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one (PubChem CID 62349261) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one
PubChem CID62349261
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one
SMILESCC(C)NCCOc1cc2c(cc1[N+](=O)[O-])CC(=O)N2
InChIInChI=1S/C13H17N3O4/c1-8(2)14-3-4-20-12-7-10-9(6-13(17)15-10)5-11(12)16(18)19/h5,7-8,14H,3-4,6H2,1-2H3,(H,15,17)
InChIKeyAQYZVNPUGNBJCX-UHFFFAOYSA-N
XLogP1.47
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

7-nitro-6-[2-(propan-2-ylamino)ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 62349118
5-nitro-6-[2-(propylamino)ethoxy]-1,3-dihydroindol-2-one
CID 62347548
6-(azetidin-3-yloxy)-5-nitro-1,3-dihydroindol-2-one
CID 63105926
6-[2-(2-hydroxypropylamino)ethylamino]-5-nitro-1,3-dihydroindol-2-one
CID 104594187
6-[3-(2-hydroxyethoxy)propylamino]-5-nitro-1,3-dihydroindol-2-one
CID 106306976
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
6-[(1-methylcyclopentyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 61366777
5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one
CID 62141089
6-[(2-amino-2-methylpropyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 115303793
6-[(3-methylcyclohexyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 43451837
6-[(1-methylcyclopentyl)methylamino]-5-nitro-1,3-dihydroindol-2-one
CID 63831578

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one?
The IUPAC name of 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one (CID 62349261) is 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one is CC(C)NCCOc1cc2c(cc1[N+](=O)[O-])CC(=O)N2.
What is the InChIKey of 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one?
The InChIKey is AQYZVNPUGNBJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(2)14-3-4-20-12-7-10-9(6-13(17)15-10)5-11(12)16(18)19/h5,7-8,14H,3-4,6H2,1-2H3,(H,15,17).
What are the key properties of 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one?
5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one has a molecular weight of 279.30 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroindol-2-one is sourced from PubChem (CID 62349261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).