1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione

C15H17N3O5 — CID 21232194

IUPAC1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
SMILESCC1CN(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)CC(C)O1
InChIInChI=1S/C15H17N3O5/c1-9-6-16(7-10(2)23-9)8-17-13-4-3-11(18(21)22)5-12(13)14(19)15(17)20/h3-5,9-10H,6-8H2,1-2H3
InChIKeyBVKDPYJADIRMSE-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.19
Rot. Bonds3

About 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione

1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione (PubChem CID 21232194) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
PubChem CID21232194
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
SMILESCC1CN(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)CC(C)O1
InChIInChI=1S/C15H17N3O5/c1-9-6-16(7-10(2)23-9)8-17-13-4-3-11(18(21)22)5-12(13)14(19)15(17)20/h3-5,9-10H,6-8H2,1-2H3
InChIKeyBVKDPYJADIRMSE-UHFFFAOYSA-N
XLogP1.19
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione?
The IUPAC name of 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione (CID 21232194) is 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione?
The canonical SMILES for 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione is CC1CN(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)CC(C)O1.
What is the InChIKey of 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione?
The InChIKey is BVKDPYJADIRMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9-6-16(7-10(2)23-9)8-17-13-4-3-11(18(21)22)5-12(13)14(19)15(17)20/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione?
1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione has a molecular weight of 319.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione is sourced from PubChem (CID 21232194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).