(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone

C14H14N2O4 — CID 62215299

IUPAC(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone
SMILESO=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CCCCO1
InChIInChI=1S/C14H14N2O4/c17-14(13-3-1-2-6-20-13)11-8-15-12-5-4-9(16(18)19)7-10(11)12/h4-5,7-8,13,15H,1-3,6H2
InChIKeyHZDXHAZBQMQYAF-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.83
Rot. Bonds3

About (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone

(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone (PubChem CID 62215299) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone.

Molecular Properties

Compound Name(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone
PubChem CID62215299
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone
SMILESO=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CCCCO1
InChIInChI=1S/C14H14N2O4/c17-14(13-3-1-2-6-20-13)11-8-15-12-5-4-9(16(18)19)7-10(11)12/h4-5,7-8,13,15H,1-3,6H2
InChIKeyHZDXHAZBQMQYAF-UHFFFAOYSA-N
XLogP2.83
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
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

1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone
CID 62799566
cycloheptyl-(5-nitro-1H-indol-3-yl)methanone
CID 62587035
(5-fluoro-1H-indol-3-yl)-(oxolan-2-yl)methanone
CID 63839972
(5-chloro-1H-indol-3-yl)-(oxolan-2-yl)methanone
CID 63879050
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
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968
oxolan-2-yl-(5-propoxy-1H-indol-3-yl)methanone
CID 80643741
oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate
CID 56809309
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
3-cyclohexyl-5-nitro-1H-indole
CID 90152657

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone?
The IUPAC name of (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone (CID 62215299) is (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone.
What is the SMILES notation for (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone?
The canonical SMILES for (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone is O=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CCCCO1.
What is the InChIKey of (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone?
The InChIKey is HZDXHAZBQMQYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-14(13-3-1-2-6-20-13)11-8-15-12-5-4-9(16(18)19)7-10(11)12/h4-5,7-8,13,15H,1-3,6H2.
What are the key properties of (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone?
(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone has a molecular weight of 274.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone is sourced from PubChem (CID 62215299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).