1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one

C10H10N2O4 — CID 151180490

IUPAC1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one
SMILESCC(=O)N1C(=O)CC2CC([N+](=O)[O-])=CC=C21
InChIInChI=1S/C10H10N2O4/c1-6(13)11-9-3-2-8(12(15)16)4-7(9)5-10(11)14/h2-3,7H,4-5H2,1H3
InChIKeyNEENJRPSMCAYSB-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.83
Rot. Bonds1

About 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one

1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one (PubChem CID 151180490) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one.

Molecular Properties

Compound Name1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one
PubChem CID151180490
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one
SMILESCC(=O)N1C(=O)CC2CC([N+](=O)[O-])=CC=C21
InChIInChI=1S/C10H10N2O4/c1-6(13)11-9-3-2-8(12(15)16)4-7(9)5-10(11)14/h2-3,7H,4-5H2,1H3
InChIKeyNEENJRPSMCAYSB-UHFFFAOYSA-N
XLogP0.83
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.83
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-acetyl-3a,4-dihydro-3H-indol-2-one
CID 151705115
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1-acetyl-3-methylpyrrolidine-2,5-dione;ethane
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1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone
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1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone
CID 24827018
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
N-(4-fluoro-3-nitrophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 146125696
N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide
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2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 139224774
1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168701929
(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40541667
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one?
The IUPAC name of 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one (CID 151180490) is 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one.
What is the SMILES notation for 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one?
The canonical SMILES for 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one is CC(=O)N1C(=O)CC2CC([N+](=O)[O-])=CC=C21.
What is the InChIKey of 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one?
The InChIKey is NEENJRPSMCAYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-6(13)11-9-3-2-8(12(15)16)4-7(9)5-10(11)14/h2-3,7H,4-5H2,1H3.
What are the key properties of 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one?
1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one has a molecular weight of 222.20 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-nitro-3a,4-dihydro-3H-indol-2-one is sourced from PubChem (CID 151180490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).