6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one

C13H17N3O5 — CID 107866131

IUPAC6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one
SMILESCCC(CO)(CO)Nc1cc2c(cc1[N+](=O)[O-])CC(=O)N2
InChIInChI=1S/C13H17N3O5/c1-2-13(6-17,7-18)15-10-5-9-8(4-12(19)14-9)3-11(10)16(20)21/h3,5,15,17-18H,2,4,6-7H2,1H3,(H,14,19)
InChIKeyRODCJROBZKGWGA-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.63
Rot. Bonds6

About 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one

6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one (PubChem CID 107866131) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one
PubChem CID107866131
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one
SMILESCCC(CO)(CO)Nc1cc2c(cc1[N+](=O)[O-])CC(=O)N2
InChIInChI=1S/C13H17N3O5/c1-2-13(6-17,7-18)15-10-5-9-8(4-12(19)14-9)3-11(10)16(20)21/h3,5,15,17-18H,2,4,6-7H2,1H3,(H,14,19)
InChIKeyRODCJROBZKGWGA-UHFFFAOYSA-N
XLogP0.63
TPSA124.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.63
H-Bond Donors ≤ 54
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

6-[(2-amino-2-methylpropyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 115303793
5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one
CID 62141089
6-[(1-methylcyclopentyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 61366777
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
N-ethyl-2-[(5-nitro-2-oxo-1,3-dihydroindol-6-yl)amino]propanamide
CID 61480339
6-(cycloheptylamino)-5-nitro-1,3-dihydroindol-2-one
CID 43451829
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
6-[(2-methylcyclopentyl)methylamino]-5-nitro-1,3-dihydroindol-2-one
CID 107419063
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102737542
6-[(4-methylcyclohexyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 43427396

Frequently Asked Questions

What is the IUPAC name of 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one?
The IUPAC name of 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one (CID 107866131) is 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one is CCC(CO)(CO)Nc1cc2c(cc1[N+](=O)[O-])CC(=O)N2.
What is the InChIKey of 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one?
The InChIKey is RODCJROBZKGWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-13(6-17,7-18)15-10-5-9-8(4-12(19)14-9)3-11(10)16(20)21/h3,5,15,17-18H,2,4,6-7H2,1H3,(H,14,19).
What are the key properties of 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one?
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 295.30 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 107866131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).