5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one

C11H9N3O3 — CID 62141089

IUPAC5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one
SMILESC#CCNc1cc2c(cc1[N+](=O)[O-])CC(=O)N2
InChIInChI=1S/C11H9N3O3/c1-2-3-12-9-6-8-7(5-11(15)13-8)4-10(9)14(16)17/h1,4,6,12H,3,5H2,(H,13,15)
InChIKeyWLHFPMVYAVHNKK-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.13
Rot. Bonds3

About 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one

5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one (PubChem CID 62141089) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one
PubChem CID62141089
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one
SMILESC#CCNc1cc2c(cc1[N+](=O)[O-])CC(=O)N2
InChIInChI=1S/C11H9N3O3/c1-2-3-12-9-6-8-7(5-11(15)13-8)4-10(9)14(16)17/h1,4,6,12H,3,5H2,(H,13,15)
InChIKeyWLHFPMVYAVHNKK-UHFFFAOYSA-N
XLogP1.13
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-amino-2-methylpropyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 115303793
6-[(1-methylcyclopentyl)methylamino]-5-nitro-1,3-dihydroindol-2-one
CID 63831578
N-[2-[(5-nitro-2-oxo-1,3-dihydroindol-6-yl)amino]ethyl]acetamide
CID 43552851
6-[2-(2-hydroxypropylamino)ethylamino]-5-nitro-1,3-dihydroindol-2-one
CID 104594187
6-[(2-methylcyclopentyl)methylamino]-5-nitro-1,3-dihydroindol-2-one
CID 107419063
2-[(5-nitro-2-oxo-1,3-dihydroindol-6-yl)amino]ethyl carbamate
CID 83204859
6-[(1-methylcyclopentyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 61366777
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one
CID 107866131
6-[3-(2-hydroxyethoxy)propylamino]-5-nitro-1,3-dihydroindol-2-one
CID 106306976
6-[(4-methylcyclohexyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 43427396
6-(cycloheptylamino)-5-nitro-1,3-dihydroindol-2-one
CID 43451829
6-[(1-methylpiperidin-4-yl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 43451844

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one?
The IUPAC name of 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one (CID 62141089) is 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one is C#CCNc1cc2c(cc1[N+](=O)[O-])CC(=O)N2.
What is the InChIKey of 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one?
The InChIKey is WLHFPMVYAVHNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-2-3-12-9-6-8-7(5-11(15)13-8)4-10(9)14(16)17/h1,4,6,12H,3,5H2,(H,13,15).
What are the key properties of 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one?
5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one has a molecular weight of 231.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 62141089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).