1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone

C13H12N2O5 — CID 62799566

IUPAC1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1COCCO1
InChIInChI=1S/C13H12N2O5/c16-13(12-7-19-3-4-20-12)10-6-14-11-2-1-8(15(17)18)5-9(10)11/h1-2,5-6,12,14H,3-4,7H2
InChIKeyPSKROVCVRWGCAV-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.67
Rot. Bonds3

About 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone

1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone (PubChem CID 62799566) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone
PubChem CID62799566
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1COCCO1
InChIInChI=1S/C13H12N2O5/c16-13(12-7-19-3-4-20-12)10-6-14-11-2-1-8(15(17)18)5-9(10)11/h1-2,5-6,12,14H,3-4,7H2
InChIKeyPSKROVCVRWGCAV-UHFFFAOYSA-N
XLogP1.67
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone
CID 62215299
cycloheptyl-(5-nitro-1H-indol-3-yl)methanone
CID 62587035
1,4-dioxan-2-yl-(6-methyl-1H-indol-3-yl)methanone
CID 62799734
2-morpholin-4-yl-1-(5-nitro-1H-indol-3-yl)ethanone;hydrochloride
CID 138396721
(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone
CID 62907561
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968
(5-chloro-1H-indol-3-yl)-(oxolan-2-yl)methanone
CID 63879050
N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitro-1H-indole-3-carboxamide
CID 47090989
(2-methylcyclopropyl)-(6-nitro-1H-indol-3-yl)methanone
CID 43308958
(5-fluoro-1H-indol-3-yl)-(oxolan-2-yl)methanone
CID 63839972

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone?
The IUPAC name of 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone (CID 62799566) is 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone.
What is the SMILES notation for 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone?
The canonical SMILES for 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone is O=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1COCCO1.
What is the InChIKey of 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone?
The InChIKey is PSKROVCVRWGCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-13(12-7-19-3-4-20-12)10-6-14-11-2-1-8(15(17)18)5-9(10)11/h1-2,5-6,12,14H,3-4,7H2.
What are the key properties of 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone?
1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone has a molecular weight of 276.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone is sourced from PubChem (CID 62799566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).