1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione

C13H13N3O5 — CID 2828271

IUPAC1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
SMILESO=C1C(=O)N(CN2CCOCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H13N3O5/c17-12-10-7-9(16(19)20)1-2-11(10)15(13(12)18)8-14-3-5-21-6-4-14/h1-2,7H,3-6,8H2
InChIKeyQLDDTGDDLGYCQR-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.41
Rot. Bonds3

About 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione

1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione (PubChem CID 2828271) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
PubChem CID2828271
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
SMILESO=C1C(=O)N(CN2CCOCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H13N3O5/c17-12-10-7-9(16(19)20)1-2-11(10)15(13(12)18)8-14-3-5-21-6-4-14/h1-2,7H,3-6,8H2
InChIKeyQLDDTGDDLGYCQR-UHFFFAOYSA-N
XLogP0.41
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.41
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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Related Compounds

1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
CID 3658867
1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
CID 21232194
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
1-(2-morpholin-4-ylethyl)-5-nitro-3H-indol-2-one
CID 169265741
5-morpholin-4-ylsulfonyl-1-[(4-phenylpiperazin-1-yl)methyl]indole-2,3-dione
CID 3283445
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65497144
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
CID 141173912

Frequently Asked Questions

What is the IUPAC name of 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione?
The IUPAC name of 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione (CID 2828271) is 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione?
The canonical SMILES for 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione is O=C1C(=O)N(CN2CCOCC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione?
The InChIKey is QLDDTGDDLGYCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-12-10-7-9(16(19)20)1-2-11(10)15(13(12)18)8-14-3-5-21-6-4-14/h1-2,7H,3-6,8H2.
What are the key properties of 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione?
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione has a molecular weight of 291.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione is sourced from PubChem (CID 2828271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).